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

C18H11ClF3N5O4S2 — CID 44956979

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

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 44956979) has the molecular formula C18H11ClF3N5O4S2 and a molecular weight of 517.90 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• PubChem CID: 44956979
• Molecular Formula: C18H11ClF3N5O4S2
• Molecular Weight: 517.90 g/mol
• Exact Mass: 516.99
• IUPAC Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C18H11ClF3N5O4S2/c19-12-5-4-10(18(20,21)22)7-13(12)23-14(28)8-32-17-26-25-16(33-17)24-15(29)9-2-1-3-11(6-9)27(30)31/h1-7H,8H2,(H,23,28)(H,24,25,29)
• InChIKey: BFINDXRUEQEMDN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	5.10
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 N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 44956979) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

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

The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)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]-3-nitrobenzamide?

The InChIKey is BFINDXRUEQEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O4S2/c19-12-5-4-10(18(20,21)22)7-13(12)23-14(28)8-32-17-26-25-16(33-17)24-15(29)9-2-1-3-11(6-9)27(30)31/h1-7H,8H2,(H,23,28)(H,24,25,29).

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

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 517.90 g/mol, XLogP of 5.10, 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]-3-nitrobenzamide is sourced from PubChem (CID 44956979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).