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

C33H25N3O7S2 — CID 19713222

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

4-[[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 19713222) has the molecular formula C33H25N3O7S2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 4-[[4-[2-[[4-(2-methoxyphenyl)-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-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 19713222
• Molecular Formula: C33H25N3O7S2
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.11
• IUPAC Name: 4-[[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: COc1ccccc1-c1csc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)c2ccccc2)n1
• InChI: InChI=1S/C33H25N3O7S2/c1-43-27-10-6-5-9-24(27)26-18-44-33(35-26)36-30(38)28(19-7-3-2-4-8-19)45-22-14-12-21(13-15-22)34-29(37)23-16-11-20(31(39)40)17-25(23)32(41)42/h2-18,28H,1H3,(H,34,37)(H,39,40)(H,41,42)(H,35,36,38)
• InChIKey: USLYACBLAJDNLA-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 154.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[4-(2-methoxyphenyl)-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-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 19713222) is 4-[[4-[2-[[4-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is COc1ccccc1-c1csc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)c2ccccc2)n1.

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

The InChIKey is USLYACBLAJDNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O7S2/c1-43-27-10-6-5-9-24(27)26-18-44-33(35-26)36-30(38)28(19-7-3-2-4-8-19)45-22-14-12-21(13-15-22)34-29(37)23-16-11-20(31(39)40)17-25(23)32(41)42/h2-18,28H,1H3,(H,34,37)(H,39,40)(H,41,42)(H,35,36,38).

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

4-[[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 639.71 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 19713222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).