N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C18H13ClN4O3S2 — CID 2930970

About N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 2930970) has the molecular formula C18H13ClN4O3S2 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 2930970
• Molecular Formula: C18H13ClN4O3S2
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.01
• IUPAC Name: N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)Nc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1
• InChI: InChI=1S/C18H13ClN4O3S2/c19-14-7-4-8-15(23(25)26)13(14)11-27-18-22-21-17(28-18)20-16(24)10-9-12-5-2-1-3-6-12/h1-10H,11H2,(H,20,21,24)
• InChIKey: NIMQIQOHFYKAOR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 2930970) is N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1.

What is the InChIKey of N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The InChIKey is NIMQIQOHFYKAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S2/c19-14-7-4-8-15(23(25)26)13(14)11-27-18-22-21-17(28-18)20-16(24)10-9-12-5-2-1-3-6-12/h1-10H,11H2,(H,20,21,24).

What are the key properties of N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 432.91 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2930970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).