4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C28H23N3O6S2 — CID 19713187

About 4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 19713187) has the molecular formula C28H23N3O6S2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 19713187
• Molecular Formula: C28H23N3O6S2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.10
• IUPAC Name: 4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)cc3)n2)cc1
• InChI: InChI=1S/C28H23N3O6S2/c1-15-3-5-17(6-4-15)23-14-38-28(30-23)31-24(32)16(2)39-20-10-8-19(9-11-20)29-25(33)21-12-7-18(26(34)35)13-22(21)27(36)37/h3-14,16H,1-2H3,(H,29,33)(H,34,35)(H,36,37)(H,30,31,32)
• InChIKey: AJUVJMGJWJFBNH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 145.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 19713187) is 4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is Cc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)cc3)n2)cc1.

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

The InChIKey is AJUVJMGJWJFBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6S2/c1-15-3-5-17(6-4-15)23-14-38-28(30-23)31-24(32)16(2)39-20-10-8-19(9-11-20)29-25(33)21-12-7-18(26(34)35)13-22(21)27(36)37/h3-14,16H,1-2H3,(H,29,33)(H,34,35)(H,36,37)(H,30,31,32).

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

4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 5.89, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 19713187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).