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

C22H21N3O2S — CID 136725508

IUPAC4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccc(O)cc1C
InChIInChI=1S/C22H21N3O2S/c1-12-4-5-15(8-13(12)2)17-11-28-22(24-17)20-19(27)10-25(21(20)23)18-7-6-16(26)9-14(18)3/h4-9,11,23,26-27H,10H2,1-3H3/b23-21-
InChIKeyCENGCKNWENJUGX-LNVKXUELSA-N
MW391.50 g/mol
LogP5.21
Rot. Bonds3

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

4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136725508) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID136725508
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccc(O)cc1C
InChIInChI=1S/C22H21N3O2S/c1-12-4-5-15(8-13(12)2)17-11-28-22(24-17)20-19(27)10-25(21(20)23)18-7-6-16(26)9-14(18)3/h4-9,11,23,26-27H,10H2,1-3H3/b23-21-
InChIKeyCENGCKNWENJUGX-LNVKXUELSA-N
XLogP5.21
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.21
H-Bond Donors ≤ 53
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-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol (CID 136725508) is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccc(O)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is CENGCKNWENJUGX-LNVKXUELSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-12-4-5-15(8-13(12)2)17-11-28-22(24-17)20-19(27)10-25(21(20)23)18-7-6-16(26)9-14(18)3/h4-9,11,23,26-27H,10H2,1-3H3/b23-21-.
What are the key properties of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol?
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 391.50 g/mol, XLogP of 5.21, 3 rotatable bonds, 3 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-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136725508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).