2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide

C17H11F3N4O4S — CID 55756714

IUPAC2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11F3N4O4S/c18-17(19,20)9-28-11-6-7-13(24(26)27)12(8-11)14(25)21-16-23-22-15(29-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,23,25)
InChIKeyOLBGNTLLSFVZSZ-UHFFFAOYSA-N
MW424.36 g/mol
LogP4.31
Rot. Bonds6

About 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide

2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55756714) has the molecular formula C17H11F3N4O4S and a molecular weight of 424.36 g/mol. Its IUPAC name is 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55756714
Molecular FormulaC17H11F3N4O4S
Molecular Weight424.36 g/mol
Exact Mass424.05
IUPAC Name2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11F3N4O4S/c18-17(19,20)9-28-11-6-7-13(24(26)27)12(8-11)14(25)21-16-23-22-15(29-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,23,25)
InChIKeyOLBGNTLLSFVZSZ-UHFFFAOYSA-N
XLogP4.31
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 90462721
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 60561957
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 118710356
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55933534
4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991511
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 18273975

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide (CID 55756714) is 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide is O=C(Nc1nnc(-c2ccccc2)s1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is OLBGNTLLSFVZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O4S/c18-17(19,20)9-28-11-6-7-13(24(26)27)12(8-11)14(25)21-16-23-22-15(29-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,23,25).
What are the key properties of 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide?
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 424.36 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55756714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).