[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol

C12H11F3N2O2S — CID 20815423

IUPAC[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol
SMILESCn1c(CO)cs/c1=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O2S/c1-17-9(6-18)7-20-11(17)16-8-2-4-10(5-3-8)19-12(13,14)15/h2-5,7,18H,6H2,1H3/b16-11+
InChIKeyLACMKMCDGGAAEK-LFIBNONCSA-N
MW304.29 g/mol
LogP2.71
Rot. Bonds3

About [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol

[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol (PubChem CID 20815423) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol
PubChem CID20815423
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol
SMILESCn1c(CO)cs/c1=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O2S/c1-17-9(6-18)7-20-11(17)16-8-2-4-10(5-3-8)19-12(13,14)15/h2-5,7,18H,6H2,1H3/b16-11+
InChIKeyLACMKMCDGGAAEK-LFIBNONCSA-N
XLogP2.71
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Trifluoromethoxy)phenyl]-2-ethylisothiourea
CID 10825489
ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate;hydrochloride
CID 21697829
2-[(4-Methoxyphenyl)imino]-3-methyl-1,3-thiazolidin-4-one
CID 1495112
1-[3-(2-Hydroxyethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-5-yl]ethanone
CID 17747017
N-[4-(difluoromethoxy)phenyl]-3-methyl-1,3-thiazolidin-2-imine
CID 2496492
methyl N-(4-methoxyphenyl)morpholine-4-carboximidothioate
CID 2804526
2-[(2Z)-2-[(4-ethoxyphenyl)imino]-4-methyl-2,3-dihydro-1,3-thiazol-3-yl]ethan-1-ol
CID 16955799
2-[(2Z)-2-{[4-(difluoromethoxy)phenyl]imino}-4-(4-methoxyphenyl)-1,3-thiazol-3(2H)-yl]ethanol
CID 1034131
methyl N'-cyano-N-[4-(difluoromethoxy)phenyl]imidothiocarbamate
CID 3651165
methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 15166410
1-[3-Methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]ethanone
CID 20815223
3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
CID 20815437

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol?
The IUPAC name of [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol (CID 20815423) is [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol is Cn1c(CO)cs/c1=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol?
The InChIKey is LACMKMCDGGAAEK-LFIBNONCSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-17-9(6-18)7-20-11(17)16-8-2-4-10(5-3-8)19-12(13,14)15/h2-5,7,18H,6H2,1H3/b16-11+.
What are the key properties of [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol?
[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol has a molecular weight of 304.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 20815423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).