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

C23H23N3O3S — CID 135653329

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23N3O3S/c1-28-19-9-8-15(12-20(19)29-2)10-11-26-13-18(27)21(22(26)24)23-25-17(14-30-23)16-6-4-3-5-7-16/h3-9,12,14,24,27H,10-11,13H2,1-2H3/b24-22-
InChIKeyCEWFWUMCODZXQU-GYHWCHFESA-N
MW421.52 g/mol
LogP4.63
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135653329) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135653329
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23N3O3S/c1-28-19-9-8-15(12-20(19)29-2)10-11-26-13-18(27)21(22(26)24)23-25-17(14-30-23)16-6-4-3-5-7-16/h3-9,12,14,24,27H,10-11,13H2,1-2H3/b24-22-
InChIKeyCEWFWUMCODZXQU-GYHWCHFESA-N
XLogP4.63
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725333
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 135888414
4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile
CID 135888356
1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725572
1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136768087
5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 136652465
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724908
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol
CID 136725465
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927
5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]-2H-pyrrol-3-ol
CID 135637006
4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol
CID 135872552

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135653329) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is CEWFWUMCODZXQU-GYHWCHFESA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-28-19-9-8-15(12-20(19)29-2)10-11-26-13-18(27)21(22(26)24)23-25-17(14-30-23)16-6-4-3-5-7-16/h3-9,12,14,24,27H,10-11,13H2,1-2H3/b24-22-.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 421.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135653329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).