2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H13Cl4N3O4S3 — CID 18895139

About 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895139) has the molecular formula C23H13Cl4N3O4S3 and a molecular weight of 633.39 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895139
• Molecular Formula: C23H13Cl4N3O4S3
• Molecular Weight: 633.39 g/mol
• Exact Mass: 630.88
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: O=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C23H13Cl4N3O4S3/c24-17-15(16(22(33)34)18(25)20(27)19(17)26)21(32)28-10-3-1-4-11(7-10)36-9-14(31)30-23-29-12(8-37-23)13-5-2-6-35-13/h1-8H,9H2,(H,28,32)(H,33,34)(H,29,30,31)
• InChIKey: FPCNJDIJQMANFI-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.39
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895139) is 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1nc(-c2cccs2)cs1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is FPCNJDIJQMANFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl4N3O4S3/c24-17-15(16(22(33)34)18(25)20(27)19(17)26)21(32)28-10-3-1-4-11(7-10)36-9-14(31)30-23-29-12(8-37-23)13-5-2-6-35-13/h1-8H,9H2,(H,28,32)(H,33,34)(H,29,30,31).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 633.39 g/mol, XLogP of 8.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).