4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol

C16H14F3N3O2S — CID 136725643

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H14F3N3O2S/c1-8-9(2)25-15(21-8)13-12(23)7-22(14(13)20)10-3-5-11(6-4-10)24-16(17,18)19/h3-6,20,23H,7H2,1-2H3/b20-14-
InChIKeyXCEOHYKBQBTHGV-ZHZULCJRSA-N
MW369.37 g/mol
LogP4.43
Rot. Bonds3

About 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol

4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol (PubChem CID 136725643) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
PubChem CID136725643
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H14F3N3O2S/c1-8-9(2)25-15(21-8)13-12(23)7-22(14(13)20)10-3-5-11(6-4-10)24-16(17,18)19/h3-6,20,23H,7H2,1-2H3/b20-14-
InChIKeyXCEOHYKBQBTHGV-ZHZULCJRSA-N
XLogP4.43
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
CID 135653066
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 136725732
ethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725930
butyl 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzoate
CID 136725059
propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
4-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398760
2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725867
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779
5-imino-1-(2-methoxy-5-methylphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725102
1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725474

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol (CID 136725643) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol?
The InChIKey is XCEOHYKBQBTHGV-ZHZULCJRSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-8-9(2)25-15(21-8)13-12(23)7-22(14(13)20)10-3-5-11(6-4-10)24-16(17,18)19/h3-6,20,23H,7H2,1-2H3/b20-14-.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol has a molecular weight of 369.37 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136725643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).