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

C29H21N3O4S2 — CID 19713360

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

8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 19713360) has the molecular formula C29H21N3O4S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 19713360
• Molecular Formula: C29H21N3O4S2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.10
• IUPAC Name: 8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C29H21N3O4S2/c33-25(32-29-31-24(16-38-29)18-6-2-1-3-7-18)17-37-21-14-12-20(13-15-21)30-27(34)22-10-4-8-19-9-5-11-23(26(19)22)28(35)36/h1-16H,17H2,(H,30,34)(H,35,36)(H,31,32,33)
• InChIKey: MAGHZOFVDFOZOQ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 19713360) is 8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1nc(-c2ccccc2)cs1.

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

The InChIKey is MAGHZOFVDFOZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O4S2/c33-25(32-29-31-24(16-38-29)18-6-2-1-3-7-18)17-37-21-14-12-20(13-15-21)30-27(34)22-10-4-8-19-9-5-11-23(26(19)22)28(35)36/h1-16H,17H2,(H,30,34)(H,35,36)(H,31,32,33).

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

8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 539.64 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 19713360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).