N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

C16H10Cl2N4O3S2 — CID 44957818

About N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 44957818) has the molecular formula C16H10Cl2N4O3S2 and a molecular weight of 441.32 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• PubChem CID: 44957818
• Molecular Formula: C16H10Cl2N4O3S2
• Molecular Weight: 441.32 g/mol
• Exact Mass: 439.96
• IUPAC Name: N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• SMILES: O=C(Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C16H10Cl2N4O3S2/c17-12-5-4-9(6-13(12)18)8-26-16-21-20-15(27-16)19-14(23)10-2-1-3-11(7-10)22(24)25/h1-7H,8H2,(H,19,20,23)
• InChIKey: CUTHUSAKMLRGQL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.32
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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'}, {'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-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The IUPAC name of N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 44957818) is N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is O=C(Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The InChIKey is CUTHUSAKMLRGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O3S2/c17-12-5-4-9(6-13(12)18)8-26-16-21-20-15(27-16)19-14(23)10-2-1-3-11(7-10)22(24)25/h1-7H,8H2,(H,19,20,23).

What are the key properties of N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 441.32 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 44957818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).