N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide

C13H10F3N3O2S — CID 156609882

IUPACN-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)cc1)c1csc(C)n1
InChIInChI=1S/C13H10F3N3O2S/c1-7-18-10(6-22-7)11(17)19-12(20)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H2,17,19,20)
InChIKeyBZPNKIOZHSQLNC-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.11
Rot. Bonds3

About N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide

N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide (PubChem CID 156609882) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide
PubChem CID156609882
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC NameN-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)cc1)c1csc(C)n1
InChIInChI=1S/C13H10F3N3O2S/c1-7-18-10(6-22-7)11(17)19-12(20)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H2,17,19,20)
InChIKeyBZPNKIOZHSQLNC-UHFFFAOYSA-N
XLogP3.11
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 8534106
4-[(2-methylpropan-2-yl)oxy]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110761812
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 16955297
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 4660471
N,2-dimethyl-1,3-thiazole-4-carboxamide;methanol
CID 90101890
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 95153133
N-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 47045451
N-[(4-methylphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955220
N-(4-ethoxyphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955260
2-[methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 90292024

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide (CID 156609882) is N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide is [H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)cc1)c1csc(C)n1.
What is the InChIKey of N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is BZPNKIOZHSQLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c1-7-18-10(6-22-7)11(17)19-12(20)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H2,17,19,20).
What are the key properties of N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide?
N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 329.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-thiazole-4-carboximidoyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156609882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).