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

C29H21N3O4S2 — CID 22785173

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

8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22785173) has the molecular formula C29H21N3O4S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22785173
• Molecular Formula: C29H21N3O4S2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.10
• IUPAC Name: 8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(O)c1cccc2cccc(C(=O)Nc3ccc(SC(C(=O)Nc4nccs4)c4ccccc4)cc3)c12
• InChI: InChI=1S/C29H21N3O4S2/c33-26(22-10-4-8-18-9-5-11-23(24(18)22)28(35)36)31-20-12-14-21(15-13-20)38-25(19-6-2-1-3-7-19)27(34)32-29-30-16-17-37-29/h1-17,25H,(H,31,33)(H,35,36)(H,30,32,34)
• InChIKey: DVJCNDBQQWCBOU-UHFFFAOYSA-N
• XLogP: 6.72
• 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	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22785173) is 8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)Nc3ccc(SC(C(=O)Nc4nccs4)c4ccccc4)cc3)c12.

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

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

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

8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 539.64 g/mol, XLogP of 6.72, 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-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22785173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).