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

C22H21N3O2S — CID 136725335

IUPAC5-imino-1-[(4-methoxyphenyl)methyl]-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)CN1Cc1ccc(OC)cc1
InChIInChI=1S/C22H21N3O2S/c1-14-3-7-16(8-4-14)18-13-28-22(24-18)20-19(26)12-25(21(20)23)11-15-5-9-17(27-2)10-6-15/h3-10,13,23,26H,11-12H2,1-2H3/b23-21-
InChIKeyUWXMTHIFDANYFJ-LNVKXUELSA-N
MW391.50 g/mol
LogP4.89
Rot. Bonds5

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

5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 136725335) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
PubChem CID136725335
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5-imino-1-[(4-methoxyphenyl)methyl]-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)CN1Cc1ccc(OC)cc1
InChIInChI=1S/C22H21N3O2S/c1-14-3-7-16(8-4-14)18-13-28-22(24-18)20-19(26)12-25(21(20)23)11-15-5-9-17(27-2)10-6-15/h3-10,13,23,26H,11-12H2,1-2H3/b23-21-
InChIKeyUWXMTHIFDANYFJ-LNVKXUELSA-N
XLogP4.89
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.89
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-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136725220
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
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725333
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135653061
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
CID 135906148
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-3-ol
CID 135652966
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol
CID 136725465
5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 136652447
1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074

Frequently Asked Questions

What is the IUPAC name of 5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 136725335) is 5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-1-[(4-methoxyphenyl)methyl]-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)CN1Cc1ccc(OC)cc1.
What is the InChIKey of 5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The InChIKey is UWXMTHIFDANYFJ-LNVKXUELSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14-3-7-16(8-4-14)18-13-28-22(24-18)20-19(26)12-25(21(20)23)11-15-5-9-17(27-2)10-6-15/h3-10,13,23,26H,11-12H2,1-2H3/b23-21-.
What are the key properties of 5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 391.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136725335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).