N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide

C21H13ClF3N5O3S2 — CID 121030277

About N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 121030277) has the molecular formula C21H13ClF3N5O3S2 and a molecular weight of 539.95 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• PubChem CID: 121030277
• Molecular Formula: C21H13ClF3N5O3S2
• Molecular Weight: 539.95 g/mol
• Exact Mass: 539.01
• IUPAC Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C21H13ClF3N5O3S2/c22-13-7-6-12(21(23,24)25)8-14(13)26-17(31)10-34-20-29-28-19(35-20)27-18(32)15-9-16(33-30-15)11-4-2-1-3-5-11/h1-9H,10H2,(H,26,31)(H,27,28,32)
• InChIKey: MIWCCADZGGRFDS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 110.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.95
LogP ≤ 5	5.85
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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 121030277) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide is O=C(CSc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide?

The InChIKey is MIWCCADZGGRFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3S2/c22-13-7-6-12(21(23,24)25)8-14(13)26-17(31)10-34-20-29-28-19(35-20)27-18(32)15-9-16(33-30-15)11-4-2-1-3-5-11/h1-9H,10H2,(H,26,31)(H,27,28,32).

What are the key properties of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide?

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 539.95 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121030277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).