2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol

C19H23F3N2OS — CID 146234062

IUPAC2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol
SMILESCCC/C(C)=N/c1c(C)c(-c2nccs2)cc(C(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C19H23F3N2OS/c1-6-7-11(2)24-16-12(3)13(17-23-8-9-26-17)10-14(18(4,5)25)15(16)19(20,21)22/h8-10,25H,6-7H2,1-5H3/b24-11+
InChIKeySJSXUXBFVQXIOT-BHGWPJFGSA-N
MW384.47 g/mol
LogP6.26
Rot. Bonds5

About 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol

2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 146234062) has the molecular formula C19H23F3N2OS and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID146234062
Molecular FormulaC19H23F3N2OS
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC Name2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol
SMILESCCC/C(C)=N/c1c(C)c(-c2nccs2)cc(C(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C19H23F3N2OS/c1-6-7-11(2)24-16-12(3)13(17-23-8-9-26-17)10-14(18(4,5)25)15(16)19(20,21)22/h8-10,25H,6-7H2,1-5H3/b24-11+
InChIKeySJSXUXBFVQXIOT-BHGWPJFGSA-N
XLogP6.26
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide
CID 146233985
2-[2,5-difluoro-3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153346138
N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine
CID 153345914
2-[2,6-difluoro-3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153345686
methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol
CID 153345852
2-methyl-5-(1,3-thiazol-2-yl)-3-(trifluoromethyl)aniline
CID 165451580
2-[3,5-difluoro-4-(1,3-thiazol-2-yl)phenyl]propan-2-ol
CID 151275197
2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
CID 130464416
1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine
CID 146234082
2-(4-bromo-2-methylphenyl)-1,3-thiazole
CID 57201412
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611
2-(3-methylnaphthalen-2-yl)-1,3-thiazole
CID 144827161

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol (CID 146234062) is 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol is CCC/C(C)=N/c1c(C)c(-c2nccs2)cc(C(C)(C)O)c1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is SJSXUXBFVQXIOT-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H23F3N2OS/c1-6-7-11(2)24-16-12(3)13(17-23-8-9-26-17)10-14(18(4,5)25)15(16)19(20,21)22/h8-10,25H,6-7H2,1-5H3/b24-11+.
What are the key properties of 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol?
2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 384.47 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 146234062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).