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

C23H23N3O2S — CID 136725071

IUPAC1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1ccccc1OCC
InChIInChI=1S/C23H23N3O2S/c1-4-28-19-8-6-5-7-17(19)26-13-18(27)20(22(26)24)23-25-21(15(3)29-23)16-11-9-14(2)10-12-16/h5-12,24,27H,4,13H2,1-3H3/b24-22-
InChIKeyKURMIOCWGSJYOO-GYHWCHFESA-N
MW405.52 g/mol
LogP5.59
Rot. Bonds5

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

1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 136725071) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
PubChem CID136725071
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1ccccc1OCC
InChIInChI=1S/C23H23N3O2S/c1-4-28-19-8-6-5-7-17(19)26-13-18(27)20(22(26)24)23-25-21(15(3)29-23)16-11-9-14(2)10-12-16/h5-12,24,27H,4,13H2,1-3H3/b24-22-
InChIKeyKURMIOCWGSJYOO-GYHWCHFESA-N
XLogP5.59
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.59
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-1-(2-methoxy-5-methylphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725102
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(4-phenoxyphenyl)-2H-pyrrol-3-ol
CID 136725100
1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725047
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136725048
1-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725940
1-(2,5-dimethoxyphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725947
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
4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide
CID 136725084
4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724212
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 136725732

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The IUPAC name of 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 136725071) is 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The canonical SMILES for 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1ccccc1OCC.
What is the InChIKey of 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The InChIKey is KURMIOCWGSJYOO-GYHWCHFESA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-4-28-19-8-6-5-7-17(19)26-13-18(27)20(22(26)24)23-25-21(15(3)29-23)16-11-9-14(2)10-12-16/h5-12,24,27H,4,13H2,1-3H3/b24-22-.
What are the key properties of 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 405.52 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136725071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).