8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C29H20ClN3O4S2 — CID 19713354

About 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 19713354) has the molecular formula C29H20ClN3O4S2 and a molecular weight of 574.08 g/mol. Its IUPAC name is 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 19713354
• Molecular Formula: C29H20ClN3O4S2
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.06
• IUPAC Name: 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1nc(-c2ccccc2Cl)cs1
• InChI: InChI=1S/C29H20ClN3O4S2/c30-23-10-2-1-7-20(23)24-15-39-29(32-24)33-25(34)16-38-19-13-11-18(12-14-19)31-27(35)21-8-3-5-17-6-4-9-22(26(17)21)28(36)37/h1-15H,16H2,(H,31,35)(H,36,37)(H,32,33,34)
• InChIKey: HIEUVKGUNXCFBF-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 19713354) is 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1nc(-c2ccccc2Cl)cs1.

What is the InChIKey of 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is HIEUVKGUNXCFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O4S2/c30-23-10-2-1-7-20(23)24-15-39-29(32-24)33-25(34)16-38-19-13-11-18(12-14-19)31-27(35)21-8-3-5-17-6-4-9-22(26(17)21)28(36)37/h1-15H,16H2,(H,31,35)(H,36,37)(H,32,33,34).

What are the key properties of 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 574.08 g/mol, XLogP of 7.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 19713354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).