N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H16BrClN4OS3 — CID 3736594

About N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3736594) has the molecular formula C20H16BrClN4OS3 and a molecular weight of 539.93 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3736594
• Molecular Formula: C20H16BrClN4OS3
• Molecular Weight: 539.93 g/mol
• Exact Mass: 537.94
• IUPAC Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(SCc2ccccc2Cl)s1)NN=CC(Br)=Cc1ccccc1
• InChI: InChI=1S/C20H16BrClN4OS3/c21-16(10-14-6-2-1-3-7-14)11-23-24-18(27)13-29-20-26-25-19(30-20)28-12-15-8-4-5-9-17(15)22/h1-11H,12-13H2,(H,24,27)
• InChIKey: UXHAYTRBHLUSIH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 67.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.93
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3736594) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(SCc2ccccc2Cl)s1)NN=CC(Br)=Cc1ccccc1.

What is the InChIKey of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is UXHAYTRBHLUSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4OS3/c21-16(10-14-6-2-1-3-7-14)11-23-24-18(27)13-29-20-26-25-19(30-20)28-12-15-8-4-5-9-17(15)22/h1-11H,12-13H2,(H,24,27).

What are the key properties of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 539.93 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3736594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).