4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole

C27H22ClN4O6S5- — CID 71225476

IUPAC4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole
SMILESO=C(NCc1ccc(N(C(Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3cccs3)n2)S(=O)[O-])s1)c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN4O6S5/c28-19-7-5-18(6-8-19)26(33)29-15-21-11-12-25(41-21)32(42(34)35)23(22-16-40-27(30-22)24-2-1-13-39-24)14-17-3-9-20(10-4-17)31-43(36,37)38/h1-13,16,23,31H,14-15H2,(H,29,33)(H,34,35)(H,36,37,38)/p-1
InChIKeyZRSFTJHXAQUGEL-UHFFFAOYSA-M
MW694.28 g/mol
LogP6.32
Rot. Bonds12

About 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole

4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole (PubChem CID 71225476) has the molecular formula C27H22ClN4O6S5- and a molecular weight of 694.28 g/mol. Its IUPAC name is 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole
PubChem CID71225476
Molecular FormulaC27H22ClN4O6S5-
Molecular Weight694.28 g/mol
Exact Mass692.98
IUPAC Name4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole
SMILESO=C(NCc1ccc(N(C(Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3cccs3)n2)S(=O)[O-])s1)c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN4O6S5/c28-19-7-5-18(6-8-19)26(33)29-15-21-11-12-25(41-21)32(42(34)35)23(22-16-40-27(30-22)24-2-1-13-39-24)14-17-3-9-20(10-4-17)31-43(36,37)38/h1-13,16,23,31H,14-15H2,(H,29,33)(H,34,35)(H,36,37,38)/p-1
InChIKeyZRSFTJHXAQUGEL-UHFFFAOYSA-M
XLogP6.32
TPSA151.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.28
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole (CID 71225476) is 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole is O=C(NCc1ccc(N(C(Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3cccs3)n2)S(=O)[O-])s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole?
The InChIKey is ZRSFTJHXAQUGEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23ClN4O6S5/c28-19-7-5-18(6-8-19)26(33)29-15-21-11-12-25(41-21)32(42(34)35)23(22-16-40-27(30-22)24-2-1-13-39-24)14-17-3-9-20(10-4-17)31-43(36,37)38/h1-13,16,23,31H,14-15H2,(H,29,33)(H,34,35)(H,36,37,38)/p-1.
What are the key properties of 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole?
4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 694.28 g/mol, XLogP of 6.32, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 71225476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).