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

C23H23N3O2S — CID 136725433

IUPAC4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1cccc(OCC)c1
InChIInChI=1S/C23H23N3O2S/c1-4-28-18-7-5-6-17(11-18)26-12-20(27)21(22(26)24)23-25-19(13-29-23)16-9-8-14(2)15(3)10-16/h5-11,13,24,27H,4,12H2,1-3H3/b24-22-
InChIKeyMSKDIJREASOCIX-GYHWCHFESA-N
MW405.52 g/mol
LogP5.59
Rot. Bonds5

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

4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136725433) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID136725433
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1cccc(OCC)c1
InChIInChI=1S/C23H23N3O2S/c1-4-28-18-7-5-6-17(11-18)26-12-20(27)21(22(26)24)23-25-19(13-29-23)16-9-8-14(2)15(3)10-16/h5-11,13,24,27H,4,12H2,1-3H3/b24-22-
InChIKeyMSKDIJREASOCIX-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 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol (CID 136725433) is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1cccc(OCC)c1.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is MSKDIJREASOCIX-GYHWCHFESA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-4-28-18-7-5-6-17(11-18)26-12-20(27)21(22(26)24)23-25-19(13-29-23)16-9-8-14(2)15(3)10-16/h5-11,13,24,27H,4,12H2,1-3H3/b24-22-.
What are the key properties of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-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 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136725433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).