N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C21H18F3N3O2S — CID 58801962

IUPACN-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCO/N=C(/C)c1ccc(-c2ccccc2NC(=O)c2sc(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-12(27-29-3)14-8-10-15(11-9-14)16-6-4-5-7-17(16)26-20(28)18-19(21(22,23)24)25-13(2)30-18/h4-11H,1-3H3,(H,26,28)/b27-12-
InChIKeyCYEQLJROZJZVDU-PPDIBHTLSA-N
MW433.46 g/mol
LogP5.76
Rot. Bonds5

About N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 58801962) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID58801962
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC NameN-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCO/N=C(/C)c1ccc(-c2ccccc2NC(=O)c2sc(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-12(27-29-3)14-8-10-15(11-9-14)16-6-4-5-7-17(16)26-20(28)18-19(21(22,23)24)25-13(2)30-18/h4-11H,1-3H3,(H,26,28)/b27-12-
InChIKeyCYEQLJROZJZVDU-PPDIBHTLSA-N
XLogP5.76
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 21043952
N-[2-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 58801964
N-[2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-1,4-dimethylpyrrole-3-carboxamide
CID 58802007
N-benzyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 91573654
4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol
CID 142907754
2-methyl-N-(2-phenylethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 90881118
N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 68513880
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 58513026
N-[2-[4-[(Z)-cyclopropylmethoxyiminomethyl]phenyl]phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 59339498
2,4-dimethyl-N-[2-(2,4,5-trifluorophenyl)phenyl]-1,3-thiazole-5-carboxamide
CID 66864550
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45029639

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 58801962) is N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CO/N=C(/C)c1ccc(-c2ccccc2NC(=O)c2sc(C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is CYEQLJROZJZVDU-PPDIBHTLSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-12(27-29-3)14-8-10-15(11-9-14)16-6-4-5-7-17(16)26-20(28)18-19(21(22,23)24)25-13(2)30-18/h4-11H,1-3H3,(H,26,28)/b27-12-.
What are the key properties of N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58801962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).