4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol

C20H25N3O2S — CID 135872552

IUPAC4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1CCc1ccccc1OC
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)16-12-26-19(22-16)17-14(24)11-23(18(17)21)10-9-13-7-5-6-8-15(13)25-4/h5-8,12,21,24H,9-11H2,1-4H3/b21-18-
InChIKeyFCGITTOZKQUAJX-UZYVYHOESA-N
MW371.51 g/mol
LogP4.25
Rot. Bonds5

About 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol

4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol (PubChem CID 135872552) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol
PubChem CID135872552
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1CCc1ccccc1OC
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)16-12-26-19(22-16)17-14(24)11-23(18(17)21)10-9-13-7-5-6-8-15(13)25-4/h5-8,12,21,24H,9-11H2,1-4H3/b21-18-
InChIKeyFCGITTOZKQUAJX-UZYVYHOESA-N
XLogP4.25
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
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]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol
CID 136725465
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653329
1-tert-butyl-4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 135859790
5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725739
4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
CID 135859785
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
CID 135637054
5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724908
4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135888432
4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol
CID 135398804
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 136725656
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135653061

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol?
The IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol (CID 135872552) is 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1CCc1ccccc1OC.
What is the InChIKey of 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol?
The InChIKey is FCGITTOZKQUAJX-UZYVYHOESA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)16-12-26-19(22-16)17-14(24)11-23(18(17)21)10-9-13-7-5-6-8-15(13)25-4/h5-8,12,21,24H,9-11H2,1-4H3/b21-18-.
What are the key properties of 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol?
4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol has a molecular weight of 371.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1,3-thiazol-2-yl)-5-imino-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135872552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).