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

C32H21Cl4N3O5S2 — CID 18895178

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

2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895178) has the molecular formula C32H21Cl4N3O5S2 and a molecular weight of 733.48 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895178
• Molecular Formula: C32H21Cl4N3O5S2
• Molecular Weight: 733.48 g/mol
• Exact Mass: 730.97
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COc1ccccc1-c1csc(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)n1
• InChI: InChI=1S/C32H21Cl4N3O5S2/c1-44-21-13-6-5-12-19(21)20-15-45-32(38-20)39-30(41)28(16-8-3-2-4-9-16)46-18-11-7-10-17(14-18)37-29(40)22-23(31(42)43)25(34)27(36)26(35)24(22)33/h2-15,28H,1H3,(H,37,40)(H,42,43)(H,38,39,41)
• InChIKey: UMIWIQXTMBPUET-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.48
LogP ≤ 5	9.85
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-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895178) is 2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is COc1ccccc1-c1csc(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)n1.

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

The InChIKey is UMIWIQXTMBPUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Cl4N3O5S2/c1-44-21-13-6-5-12-19(21)20-15-45-32(38-20)39-30(41)28(16-8-3-2-4-9-16)46-18-11-7-10-17(14-18)37-29(40)22-23(31(42)43)25(34)27(36)26(35)24(22)33/h2-15,28H,1H3,(H,37,40)(H,42,43)(H,38,39,41).

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

2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 733.48 g/mol, XLogP of 9.85, 10 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-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).