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

C20H25N3O3S — CID 136725572

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H25N3O3S/c1-4-25-16-7-6-14(10-17(16)26-5-2)8-9-23-11-15(24)18(19(23)21)20-22-13(3)12-27-20/h6-7,10,12,21,24H,4-5,8-9,11H2,1-3H3/b21-19-
InChIKeyKESXZQIICAXDIN-VZCXRCSSSA-N
MW387.51 g/mol
LogP4.05
Rot. Bonds8

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

1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136725572) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136725572
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H25N3O3S/c1-4-25-16-7-6-14(10-17(16)26-5-2)8-9-23-11-15(24)18(19(23)21)20-22-13(3)12-27-20/h6-7,10,12,21,24H,4-5,8-9,11H2,1-3H3/b21-19-
InChIKeyKESXZQIICAXDIN-VZCXRCSSSA-N
XLogP4.05
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.05
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
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-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-3-ol
CID 136725582
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
CID 135637054
1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135777975
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 136725656
4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135888432
4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol
CID 135872552
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 136725572) is 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is KESXZQIICAXDIN-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-25-16-7-6-14(10-17(16)26-5-2)8-9-23-11-15(24)18(19(23)21)20-22-13(3)12-27-20/h6-7,10,12,21,24H,4-5,8-9,11H2,1-3H3/b21-19-.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 387.51 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136725572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).