1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol

C20H15F2N3O2S — CID 135859753

IUPAC1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3cccc(OC)c3)cs2)=C(O)CN1c1ccc(F)c(F)c1
InChIInChI=1S/C20H15F2N3O2S/c1-27-13-4-2-3-11(7-13)16-10-28-20(24-16)18-17(26)9-25(19(18)23)12-5-6-14(21)15(22)8-12/h2-8,10,23,26H,9H2,1H3/b23-19-
InChIKeyFURSYUKKYLHJBV-NMWGTECJSA-N
MW399.42 g/mol
LogP4.86
Rot. Bonds4

About 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol

1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 135859753) has the molecular formula C20H15F2N3O2S and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
PubChem CID135859753
Molecular FormulaC20H15F2N3O2S
Molecular Weight399.42 g/mol
Exact Mass399.09
IUPAC Name1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3cccc(OC)c3)cs2)=C(O)CN1c1ccc(F)c(F)c1
InChIInChI=1S/C20H15F2N3O2S/c1-27-13-4-2-3-11(7-13)16-10-28-20(24-16)18-17(26)9-25(19(18)23)12-5-6-14(21)15(22)8-12/h2-8,10,23,26H,9H2,1H3/b23-19-
InChIKeyFURSYUKKYLHJBV-NMWGTECJSA-N
XLogP4.86
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.86
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

1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135869085
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135888374
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol
CID 135869050
1-(3-chloro-4-fluorophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653217
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872606
1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 135888438
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 136652465
5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136726022
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725433

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 135859753) is 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3cccc(OC)c3)cs2)=C(O)CN1c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The InChIKey is FURSYUKKYLHJBV-NMWGTECJSA-N. The full InChI is InChI=1S/C20H15F2N3O2S/c1-27-13-4-2-3-11(7-13)16-10-28-20(24-16)18-17(26)9-25(19(18)23)12-5-6-14(21)15(22)8-12/h2-8,10,23,26H,9H2,1H3/b23-19-.
What are the key properties of 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 399.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135859753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).