5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C15H9BrCl2N4O3S2 — CID 40832585

About 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 40832585) has the molecular formula C15H9BrCl2N4O3S2 and a molecular weight of 508.21 g/mol. Its IUPAC name is 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
• PubChem CID: 40832585
• Molecular Formula: C15H9BrCl2N4O3S2
• Molecular Weight: 508.21 g/mol
• Exact Mass: 505.87
• IUPAC Name: 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccc(Br)o2)s1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C15H9BrCl2N4O3S2/c16-11-4-3-10(25-11)13(24)20-14-21-22-15(27-14)26-6-12(23)19-7-1-2-8(17)9(18)5-7/h1-5H,6H2,(H,19,23)(H,20,21,24)
• InChIKey: RFLITGAEJSTDPA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.21
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 40832585) is 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(CSc1nnc(NC(=O)c2ccc(Br)o2)s1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?

The InChIKey is RFLITGAEJSTDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2N4O3S2/c16-11-4-3-10(25-11)13(24)20-14-21-22-15(27-14)26-6-12(23)19-7-1-2-8(17)9(18)5-7/h1-5H,6H2,(H,19,23)(H,20,21,24).

What are the key properties of 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?

5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 508.21 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 40832585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).