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

C21H19N3O2S — CID 136725509

IUPAC4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccccc1O
InChIInChI=1S/C21H19N3O2S/c1-12-7-8-14(9-13(12)2)15-11-27-21(23-15)19-18(26)10-24(20(19)22)16-5-3-4-6-17(16)25/h3-9,11,22,25-26H,10H2,1-2H3/b22-20-
InChIKeyNJDRSRHKTMPREP-XDOYNYLZSA-N
MW377.47 g/mol
LogP4.90
Rot. Bonds3

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

4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136725509) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID136725509
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccccc1O
InChIInChI=1S/C21H19N3O2S/c1-12-7-8-14(9-13(12)2)15-11-27-21(23-15)19-18(26)10-24(20(19)22)16-5-3-4-6-17(16)25/h3-9,11,22,25-26H,10H2,1-2H3/b22-20-
InChIKeyNJDRSRHKTMPREP-XDOYNYLZSA-N
XLogP4.90
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725508
1-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725536
1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725474
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725433
1-cyclopentyl-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725469
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol
CID 136725465
1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135653696
1-(2-chlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653373
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 136725434
1-(3-chlorophenyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725397
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135869085
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol (CID 136725509) is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccccc1O.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is NJDRSRHKTMPREP-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-12-7-8-14(9-13(12)2)15-11-27-21(23-15)19-18(26)10-24(20(19)22)16-5-3-4-6-17(16)25/h3-9,11,22,25-26H,10H2,1-2H3/b22-20-.
What are the key properties of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol?
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 377.47 g/mol, XLogP of 4.90, 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-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136725509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).