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

C19H12F3N5O2S3 — CID 56766158

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

N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 56766158) has the molecular formula C19H12F3N5O2S3 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 56766158
• Molecular Formula: C19H12F3N5O2S3
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.01
• IUPAC Name: N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)c2nc3ccccc3s2)s1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H12F3N5O2S3/c20-19(21,22)10-5-1-2-6-11(10)23-14(28)9-30-18-27-26-17(32-18)25-15(29)16-24-12-7-3-4-8-13(12)31-16/h1-8H,9H2,(H,23,28)(H,25,26,29)
• InChIKey: MHNQSMOOESAJAF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.15
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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (CID 56766158) is N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.

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

The canonical SMILES for N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is O=C(CSc1nnc(NC(=O)c2nc3ccccc3s2)s1)Nc1ccccc1C(F)(F)F.

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

The InChIKey is MHNQSMOOESAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2S3/c20-19(21,22)10-5-1-2-6-11(10)23-14(28)9-30-18-27-26-17(32-18)25-15(29)16-24-12-7-3-4-8-13(12)31-16/h1-8H,9H2,(H,23,28)(H,25,26,29).

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

N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 56766158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).