8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C37H29N3O6S2 — CID 18895529

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

8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18895529) has the molecular formula C37H29N3O6S2 and a molecular weight of 675.79 g/mol. Its IUPAC name is 8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18895529
• Molecular Formula: C37H29N3O6S2
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.15
• IUPAC Name: 8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)c3ccccc3)n2)cc1OC
• InChI: InChI=1S/C37H29N3O6S2/c1-45-30-18-17-24(19-31(30)46-2)29-21-47-37(39-29)40-35(42)33(23-9-4-3-5-10-23)48-26-14-8-13-25(20-26)38-34(41)27-15-6-11-22-12-7-16-28(32(22)27)36(43)44/h3-21,33H,1-2H3,(H,38,41)(H,43,44)(H,39,40,42)
• InChIKey: ODWGACHRUOQZSQ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18895529) is 8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)c3ccccc3)n2)cc1OC.

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

The InChIKey is ODWGACHRUOQZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O6S2/c1-45-30-18-17-24(19-31(30)46-2)29-21-47-37(39-29)40-35(42)33(23-9-4-3-5-10-23)48-26-14-8-13-25(20-26)38-34(41)27-15-6-11-22-12-7-16-28(32(22)27)36(43)44/h3-21,33H,1-2H3,(H,38,41)(H,43,44)(H,39,40,42).

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

8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 675.79 g/mol, XLogP of 8.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18895529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).