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

C31H25N5O3S3 — CID 19320730

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

N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19320730) has the molecular formula C31H25N5O3S3 and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19320730
• Molecular Formula: C31H25N5O3S3
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.11
• IUPAC Name: N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1nnc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)c2)c2ccccc2)s1
• InChI: InChI=1S/C31H25N5O3S3/c1-20-35-36-31(41-20)34-30(39)27(22-9-4-2-5-10-22)42-25-14-8-13-24(18-25)32-29(38)26(17-21-15-16-40-19-21)33-28(37)23-11-6-3-7-12-23/h2-19,27H,1H3,(H,32,38)(H,33,37)(H,34,36,39)/b26-17-
• InChIKey: FGCLUWRXBUTFCX-ONUIUJJFSA-N
• XLogP: 6.79
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19320730) is N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is Cc1nnc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)c2)c2ccccc2)s1.

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

The InChIKey is FGCLUWRXBUTFCX-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H25N5O3S3/c1-20-35-36-31(41-20)34-30(39)27(22-9-4-2-5-10-22)42-25-14-8-13-24(18-25)32-29(38)26(17-21-15-16-40-19-21)33-28(37)23-11-6-3-7-12-23/h2-19,27H,1H3,(H,32,38)(H,33,37)(H,34,36,39)/b26-17-.

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

N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 611.77 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).