4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C32H21Cl2N3O6S2 — CID 19713211

About 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 19713211) has the molecular formula C32H21Cl2N3O6S2 and a molecular weight of 678.58 g/mol. Its IUPAC name is 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 19713211
• Molecular Formula: C32H21Cl2N3O6S2
• Molecular Weight: 678.58 g/mol
• Exact Mass: 677.02
• IUPAC Name: 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc3)cc2)c(C(=O)O)c1
• InChI: InChI=1S/C32H21Cl2N3O6S2/c33-19-7-13-23(25(34)15-19)26-16-44-32(36-26)37-29(39)27(17-4-2-1-3-5-17)45-21-10-8-20(9-11-21)35-28(38)22-12-6-18(30(40)41)14-24(22)31(42)43/h1-16,27H,(H,35,38)(H,40,41)(H,42,43)(H,36,37,39)
• InChIKey: NCABIJJZMOUFDG-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 145.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.58
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 19713211) is 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc3)cc2)c(C(=O)O)c1.

What is the InChIKey of 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is NCABIJJZMOUFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Cl2N3O6S2/c33-19-7-13-23(25(34)15-19)26-16-44-32(36-26)37-29(39)27(17-4-2-1-3-5-17)45-21-10-8-20(9-11-21)35-28(38)22-12-6-18(30(40)41)14-24(22)31(42)43/h1-16,27H,(H,35,38)(H,40,41)(H,42,43)(H,36,37,39).

What are the key properties of 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 678.58 g/mol, XLogP of 8.24, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 19713211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).