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

C28H19Cl2N3O3S2 — CID 18899908

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

N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18899908) has the molecular formula C28H19Cl2N3O3S2 and a molecular weight of 580.52 g/mol. Its IUPAC name is N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
• PubChem CID: 18899908
• Molecular Formula: C28H19Cl2N3O3S2
• Molecular Weight: 580.52 g/mol
• Exact Mass: 579.02
• IUPAC Name: N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c2ccccc2)c1)c1ccco1
• InChI: InChI=1S/C28H19Cl2N3O3S2/c29-21-12-11-18(14-22(21)30)23-16-37-28(32-23)33-27(35)25(17-6-2-1-3-7-17)38-20-9-4-8-19(15-20)31-26(34)24-10-5-13-36-24/h1-16,25H,(H,31,34)(H,32,33,35)
• InChIKey: CLKKVNWPQFLQTR-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (CID 18899908) is N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c2ccccc2)c1)c1ccco1.

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

The InChIKey is CLKKVNWPQFLQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O3S2/c29-21-12-11-18(14-22(21)30)23-16-37-28(32-23)33-27(35)25(17-6-2-1-3-7-17)38-20-9-4-8-19(15-20)31-26(34)24-10-5-13-36-24/h1-16,25H,(H,31,34)(H,32,33,35).

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

N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 580.52 g/mol, XLogP of 8.43, 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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18899908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).