N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide

C32H23N3O3S2 — CID 18899904

About N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide

N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18899904) has the molecular formula C32H23N3O3S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
• PubChem CID: 18899904
• Molecular Formula: C32H23N3O3S2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.12
• IUPAC Name: N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)c1)c1ccco1
• InChI: InChI=1S/C32H23N3O3S2/c36-30(28-14-7-17-38-28)33-25-12-6-13-26(19-25)40-29(22-9-2-1-3-10-22)31(37)35-32-34-27(20-39-32)24-16-15-21-8-4-5-11-23(21)18-24/h1-20,29H,(H,33,36)(H,34,35,37)
• InChIKey: CZHNMTMVQNQXSA-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (CID 18899904) is N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)c1)c1ccco1.

What is the InChIKey of N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The InChIKey is CZHNMTMVQNQXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O3S2/c36-30(28-14-7-17-38-28)33-25-12-6-13-26(19-25)40-29(22-9-2-1-3-10-22)31(37)35-32-34-27(20-39-32)24-16-15-21-8-4-5-11-23(21)18-24/h1-20,29H,(H,33,36)(H,34,35,37).

What are the key properties of N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18899904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).