N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H31N5O5S2 — CID 19714055

About N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19714055) has the molecular formula C35H31N5O5S2 and a molecular weight of 665.80 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19714055
• Molecular Formula: C35H31N5O5S2
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.18
• IUPAC Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3nnc(C)s3)c3ccccc3)cc2)c1
• InChI: InChI=1S/C35H31N5O5S2/c1-22-39-40-35(46-22)38-34(43)31(23-10-6-4-7-11-23)47-28-17-14-26(15-18-28)36-33(42)29(37-32(41)24-12-8-5-9-13-24)21-25-20-27(44-2)16-19-30(25)45-3/h4-21,31H,1-3H3,(H,36,42)(H,37,41)(H,38,40,43)/b29-21-
• InChIKey: IOUNKYOYQVXIKW-ANYBSYGZSA-N
• XLogP: 6.75
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19714055) is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3nnc(C)s3)c3ccccc3)cc2)c1.

What is the InChIKey of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IOUNKYOYQVXIKW-ANYBSYGZSA-N. The full InChI is InChI=1S/C35H31N5O5S2/c1-22-39-40-35(46-22)38-34(43)31(23-10-6-4-7-11-23)47-28-17-14-26(15-18-28)36-33(42)29(37-32(41)24-12-8-5-9-13-24)21-25-20-27(44-2)16-19-30(25)45-3/h4-21,31H,1-3H3,(H,36,42)(H,37,41)(H,38,40,43)/b29-21-.

What are the key properties of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 665.80 g/mol, XLogP of 6.75, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).