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

C16H9F3N4O3S — CID 90462721

IUPAC3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9F3N4O3S/c17-16(18,19)11-7-6-10(8-12(11)23(25)26)13(24)20-15-22-21-14(27-15)9-4-2-1-3-5-9/h1-8H,(H,20,22,24)
InChIKeyXQFMIWBQCMHXSU-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.38
Rot. Bonds4

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

3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 90462721) has the molecular formula C16H9F3N4O3S and a molecular weight of 394.33 g/mol. Its IUPAC name is 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID90462721
Molecular FormulaC16H9F3N4O3S
Molecular Weight394.33 g/mol
Exact Mass394.03
IUPAC Name3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9F3N4O3S/c17-16(18,19)11-7-6-10(8-12(11)23(25)26)13(24)20-15-22-21-14(27-15)9-4-2-1-3-5-9/h1-8H,(H,20,22,24)
InChIKeyXQFMIWBQCMHXSU-UHFFFAOYSA-N
XLogP4.38
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991511
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 18273975
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 55756714
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide
CID 67040350
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 27991303
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide
CID 98407407
3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 4111551

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide (CID 90462721) is 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide is O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is XQFMIWBQCMHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O3S/c17-16(18,19)11-7-6-10(8-12(11)23(25)26)13(24)20-15-22-21-14(27-15)9-4-2-1-3-5-9/h1-8H,(H,20,22,24).
What are the key properties of 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide?
3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 394.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90462721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).