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

C28H21Cl4N3O6S2 — CID 19713069

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

2,3,4,5-tetrachloro-6-[[4-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 19713069) has the molecular formula C28H21Cl4N3O6S2 and a molecular weight of 701.44 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 19713069
• Molecular Formula: C28H21Cl4N3O6S2
• Molecular Weight: 701.44 g/mol
• Exact Mass: 698.96
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)cc3)n2)cc1OC
• InChI: InChI=1S/C28H21Cl4N3O6S2/c1-12(25(36)35-28-34-16(11-42-28)13-4-9-17(40-2)18(10-13)41-3)43-15-7-5-14(6-8-15)33-26(37)19-20(27(38)39)22(30)24(32)23(31)21(19)29/h4-12H,1-3H3,(H,33,37)(H,38,39)(H,34,35,36)
• InChIKey: UELPGLJURGNBGA-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.44
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 19713069) is 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is COc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)cc3)n2)cc1OC.

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

The InChIKey is UELPGLJURGNBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl4N3O6S2/c1-12(25(36)35-28-34-16(11-42-28)13-4-9-17(40-2)18(10-13)41-3)43-15-7-5-14(6-8-15)33-26(37)19-20(27(38)39)22(30)24(32)23(31)21(19)29/h4-12H,1-3H3,(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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[4-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 701.44 g/mol, XLogP of 8.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[4-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 19713069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).