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

C25H27N3OS — CID 136725474

IUPAC1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H27N3OS/c1-15-6-7-17(12-16(15)2)20-14-30-24(27-20)22-21(29)13-28(23(22)26)19-10-8-18(9-11-19)25(3,4)5/h6-12,14,26,29H,13H2,1-5H3/b26-23-
InChIKeyFPTHRLXOUMCLIR-RWEWTDSWSA-N
MW417.58 g/mol
LogP6.49
Rot. Bonds3

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

1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 136725474) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID136725474
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H27N3OS/c1-15-6-7-17(12-16(15)2)20-14-30-24(27-20)22-21(29)13-28(23(22)26)19-10-8-18(9-11-19)25(3,4)5/h6-12,14,26,29H,13H2,1-5H3/b26-23-
InChIKeyFPTHRLXOUMCLIR-RWEWTDSWSA-N
XLogP6.49
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725509
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725508
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725433
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135
1-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725536
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
1-cyclopentyl-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725469
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol
CID 135869050
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135869085
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 136725474) is 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is FPTHRLXOUMCLIR-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-15-6-7-17(12-16(15)2)20-14-30-24(27-20)22-21(29)13-28(23(22)26)19-10-8-18(9-11-19)25(3,4)5/h6-12,14,26,29H,13H2,1-5H3/b26-23-.
What are the key properties of 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 417.58 g/mol, XLogP of 6.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136725474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).