X64

4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

Created:	2011-03-03
Last modified:	2012-10-26

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2 entries where X64 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	17

2D diagram of X64

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Chemical Component Summary
Name	4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[[4-azanyl-5-(2-nitrophenyl)carbonyl-1,3-thiazol-2-yl]amino]benzenesulfonamide
Formula	C₁₆ H₁₃ N₅ O₅ S₂
Molecular Weight	419.435
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccccc1C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C16H13N5O5S2/c17-15-14(13(22)11-3-1-2-4-12(11)21(23)24)27-16(20-15)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,20)(H2,18,25,26)
InChIKey	InChI	1.03	JXJHPQHLHQTQQI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66553053
ChEMBL	CHEMBL2377825

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