N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide

C25H22N2O3S2 — CID 176596901

About N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide

N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide (PubChem CID 176596901) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide
• PubChem CID: 176596901
• Molecular Formula: C25H22N2O3S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.11
• IUPAC Name: N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1
• InChI: InChI=1S/C25H22N2O3S2/c1-26(2)23(28)19-10-8-18(9-11-19)21-13-12-20(30-21)16-22-24(29)27(25(31)32-22)15-14-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/b22-16-
• InChIKey: NMVWUPSVCOHLKZ-JWGURIENSA-N
• XLogP: 5.09
• TPSA: 53.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide?

The IUPAC name of N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide (CID 176596901) is N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide?

The canonical SMILES for N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide is CN(C)C(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1.

What is the InChIKey of N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide?

The InChIKey is NMVWUPSVCOHLKZ-JWGURIENSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c1-26(2)23(28)19-10-8-18(9-11-19)21-13-12-20(30-21)16-22-24(29)27(25(31)32-22)15-14-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/b22-16-.

What are the key properties of N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide?

N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide has a molecular weight of 462.60 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 176596901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).