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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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).