N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide

C17H10ClFN4O3S2 — CID 72686158

About N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide

N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide (PubChem CID 72686158) has the molecular formula C17H10ClFN4O3S2 and a molecular weight of 436.88 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide
• PubChem CID: 72686158
• Molecular Formula: C17H10ClFN4O3S2
• Molecular Weight: 436.88 g/mol
• Exact Mass: 435.99
• IUPAC Name: N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc(F)cc1[N+](=O)[O-])Nc1ccc(Sc2nncs2)c(Cl)c1
• InChI: InChI=1S/C17H10ClFN4O3S2/c18-13-8-12(4-5-15(13)28-17-22-20-9-27-17)21-16(24)6-2-10-1-3-11(19)7-14(10)23(25)26/h1-9H,(H,21,24)
• InChIKey: VEPLSGDDFSGVSI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.88
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide (CID 72686158) is N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc(F)cc1[N+](=O)[O-])Nc1ccc(Sc2nncs2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide?

The InChIKey is VEPLSGDDFSGVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4O3S2/c18-13-8-12(4-5-15(13)28-17-22-20-9-27-17)21-16(24)6-2-10-1-3-11(19)7-14(10)23(25)26/h1-9H,(H,21,24).

What are the key properties of N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide?

N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide has a molecular weight of 436.88 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(4-fluoro-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 72686158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).