3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C18H12F3N5O4S2 — CID 40833249

About 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40833249) has the molecular formula C18H12F3N5O4S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 40833249
• Molecular Formula: C18H12F3N5O4S2
• Molecular Weight: 483.45 g/mol
• Exact Mass: 483.03
• IUPAC Name: 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C18H12F3N5O4S2/c19-18(20,21)11-4-6-12(7-5-11)22-14(27)9-31-17-25-24-16(32-17)23-15(28)10-2-1-3-13(8-10)26(29)30/h1-8H,9H2,(H,22,27)(H,23,24,28)
• InChIKey: OADKKXIKIMUMAI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40833249) is 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is OADKKXIKIMUMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O4S2/c19-18(20,21)11-4-6-12(7-5-11)22-14(27)9-31-17-25-24-16(32-17)23-15(28)10-2-1-3-13(8-10)26(29)30/h1-8H,9H2,(H,22,27)(H,23,24,28).

What are the key properties of 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 483.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40833249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).