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

C33H26FN5O3S2 — CID 19714568

About N-[(Z)-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 19714568) has the molecular formula C33H26FN5O3S2 and a molecular weight of 623.74 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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: 19714568
• Molecular Formula: C33H26FN5O3S2
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.15
• IUPAC Name: N-[(Z)-1-(4-fluorophenyl)-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: Cc1nnc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)s1
• InChI: InChI=1S/C33H26FN5O3S2/c1-21-38-39-33(43-21)37-32(42)29(23-8-4-2-5-9-23)44-27-18-16-26(17-19-27)35-31(41)28(20-22-12-14-25(34)15-13-22)36-30(40)24-10-6-3-7-11-24/h2-20,29H,1H3,(H,35,41)(H,36,40)(H,37,39,42)/b28-20-
• InChIKey: ZKNVNOQKMXUOCJ-RRAHZORUSA-N
• XLogP: 6.87
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 19714568) is N-[(Z)-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 Cc1nnc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)s1.

What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-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 ZKNVNOQKMXUOCJ-RRAHZORUSA-N. The full InChI is InChI=1S/C33H26FN5O3S2/c1-21-38-39-33(43-21)37-32(42)29(23-8-4-2-5-9-23)44-27-18-16-26(17-19-27)35-31(41)28(20-22-12-14-25(34)15-13-22)36-30(40)24-10-6-3-7-11-24/h2-20,29H,1H3,(H,35,41)(H,36,40)(H,37,39,42)/b28-20-.

What are the key properties of N-[(Z)-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 623.74 g/mol, XLogP of 6.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-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 19714568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).