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

C26H15Cl6N3O4S2 — CID 19713067

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

2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 19713067) has the molecular formula C26H15Cl6N3O4S2 and a molecular weight of 710.27 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 19713067
• Molecular Formula: C26H15Cl6N3O4S2
• Molecular Weight: 710.27 g/mol
• Exact Mass: 706.86
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C26H15Cl6N3O4S2/c1-10(23(36)35-26-34-16(9-40-26)14-7-2-11(27)8-15(14)28)41-13-5-3-12(4-6-13)33-24(37)17-18(25(38)39)20(30)22(32)21(31)19(17)29/h2-10H,1H3,(H,33,37)(H,38,39)(H,34,35,36)
• InChIKey: SFBRBOLTAXRFRU-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.27
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 19713067) is 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.

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

The InChIKey is SFBRBOLTAXRFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl6N3O4S2/c1-10(23(36)35-26-34-16(9-40-26)14-7-2-11(27)8-15(14)28)41-13-5-3-12(4-6-13)33-24(37)17-18(25(38)39)20(30)22(32)21(31)19(17)29/h2-10H,1H3,(H,33,37)(H,38,39)(H,34,35,36).

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

2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 710.27 g/mol, XLogP of 9.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 19713067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).