4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol

C23H23F2N3O2S — CID 142907754

IUPAC4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol
SMILESC=CCO.[H]/N=C(\C)c1ccc(-c2ccccc2NC(=O)c2sc(C)nc2C(F)F)cc1
InChIInChI=1S/C20H17F2N3OS.C3H6O/c1-11(23)13-7-9-14(10-8-13)15-5-3-4-6-16(15)25-20(26)18-17(19(21)22)24-12(2)27-18;1-2-3-4/h3-10,19,23H,1-2H3,(H,25,26);2,4H,1,3H2/b23-11+;
InChIKeyGIWCMSCKHPTIHA-YDLOHEMZSA-N
MW443.52 g/mol
LogP5.86
Rot. Bonds6

About 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol

4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol (PubChem CID 142907754) has the molecular formula C23H23F2N3O2S and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol
PubChem CID142907754
Molecular FormulaC23H23F2N3O2S
Molecular Weight443.52 g/mol
Exact Mass443.15
IUPAC Name4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol
SMILESC=CCO.[H]/N=C(\C)c1ccc(-c2ccccc2NC(=O)c2sc(C)nc2C(F)F)cc1
InChIInChI=1S/C20H17F2N3OS.C3H6O/c1-11(23)13-7-9-14(10-8-13)15-5-3-4-6-16(15)25-20(26)18-17(19(21)22)24-12(2)27-18;1-2-3-4/h3-10,19,23H,1-2H3,(H,25,26);2,4H,1,3H2/b23-11+;
InChIKeyGIWCMSCKHPTIHA-YDLOHEMZSA-N
XLogP5.86
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(Z)-cyclopropylmethoxyiminomethyl]phenyl]phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 59339498
N-[2-(4-chloro-2-methylphenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 59734714
N-(2-bromo-6-phenylphenyl)-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 142763515
2-(3-chloro-4-fluorophenyl)aniline;N-[2-(3-chloro-4-fluorophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide;chloromethane;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbonyl chloride
CID 158216504
N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 58801962
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
3-(difluoromethyl)-N-[2-(4-iodophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 66920609
2,4-dimethyl-N-[2-(2,4,5-trifluorophenyl)phenyl]-1,3-thiazole-5-carboxamide
CID 66864550
2,4-dimethyl-N-[4-(2-methylphenyl)phenyl]-1,3-thiazole-5-carboxamide
CID 70340712
2,4-dimethyl-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 71805033
4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 68738197

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol?
The IUPAC name of 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol (CID 142907754) is 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol.
What is the SMILES notation for 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol?
The canonical SMILES for 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol is C=CCO.[H]/N=C(\C)c1ccc(-c2ccccc2NC(=O)c2sc(C)nc2C(F)F)cc1.
What is the InChIKey of 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol?
The InChIKey is GIWCMSCKHPTIHA-YDLOHEMZSA-N. The full InChI is InChI=1S/C20H17F2N3OS.C3H6O/c1-11(23)13-7-9-14(10-8-13)15-5-3-4-6-16(15)25-20(26)18-17(19(21)22)24-12(2)27-18;1-2-3-4/h3-10,19,23H,1-2H3,(H,25,26);2,4H,1,3H2/b23-11+;.
What are the key properties of 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol?
4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol has a molecular weight of 443.52 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol is sourced from PubChem (CID 142907754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).