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

C20H21N5OS — CID 135416502

IUPAC1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1CCCn1ccnc1
InChIInChI=1S/C20H21N5OS/c1-14-3-5-15(6-4-14)16-12-27-20(23-16)18-17(26)11-25(19(18)21)9-2-8-24-10-7-22-13-24/h3-7,10,12-13,21,26H,2,8-9,11H2,1H3/b21-19-
InChIKeyMYFXPLGVQPWHGS-VZCXRCSSSA-N
MW379.49 g/mol
LogP3.97
Rot. Bonds6

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

1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 135416502) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
PubChem CID135416502
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1CCCn1ccnc1
InChIInChI=1S/C20H21N5OS/c1-14-3-5-15(6-4-14)16-12-27-20(23-16)18-17(26)11-25(19(18)21)9-2-8-24-10-7-22-13-24/h3-7,10,12-13,21,26H,2,8-9,11H2,1H3/b21-19-
InChIKeyMYFXPLGVQPWHGS-VZCXRCSSSA-N
XLogP3.97
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-3-ol
CID 135652966
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725333
1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868978
2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 135723785
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135653047
5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 136652447
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol
CID 135636924
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol
CID 135637000
5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]-2H-pyrrol-3-ol
CID 135637006
2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653329

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 135416502) is 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1CCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The InChIKey is MYFXPLGVQPWHGS-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-14-3-5-15(6-4-14)16-12-27-20(23-16)18-17(26)11-25(19(18)21)9-2-8-24-10-7-22-13-24/h3-7,10,12-13,21,26H,2,8-9,11H2,1H3/b21-19-.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 379.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135416502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).