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

C24H25N3O3S — CID 136725333

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H25N3O3S/c1-15-4-7-17(8-5-15)18-14-31-24(26-18)22-19(28)13-27(23(22)25)11-10-16-6-9-20(29-2)21(12-16)30-3/h4-9,12,14,25,28H,10-11,13H2,1-3H3/b25-23-
InChIKeyLDPKFYIBSPPEOZ-BZZOAKBMSA-N
MW435.55 g/mol
LogP4.94
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 136725333) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
PubChem CID136725333
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H25N3O3S/c1-15-4-7-17(8-5-15)18-14-31-24(26-18)22-19(28)13-27(23(22)25)11-10-16-6-9-20(29-2)21(12-16)30-3/h4-9,12,14,25,28H,10-11,13H2,1-3H3/b25-23-
InChIKeyLDPKFYIBSPPEOZ-BZZOAKBMSA-N
XLogP4.94
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.94
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-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653329
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 135888414
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725572
4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile
CID 135888356
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol
CID 136725465
1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135416502
1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135653696
4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol
CID 135872552
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-3-ol
CID 135652966
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 136725434

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 136725333) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The InChIKey is LDPKFYIBSPPEOZ-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15-4-7-17(8-5-15)18-14-31-24(26-18)22-19(28)13-27(23(22)25)11-10-16-6-9-20(29-2)21(12-16)30-3/h4-9,12,14,25,28H,10-11,13H2,1-3H3/b25-23-.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 435.55 g/mol, XLogP of 4.94, 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-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136725333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).