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

C22H21N3O3S — CID 136652465

IUPAC5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3cccc(OC)c3)cs2)=C(O)CN1CCOc1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-27-17-9-5-6-15(12-17)18-14-29-22(24-18)20-19(26)13-25(21(20)23)10-11-28-16-7-3-2-4-8-16/h2-9,12,14,23,26H,10-11,13H2,1H3/b23-21-
InChIKeyWCAYZHDNQXVBCU-LNVKXUELSA-N
MW407.50 g/mol
LogP4.46
Rot. Bonds7

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

5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol (PubChem CID 136652465) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
PubChem CID136652465
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3cccc(OC)c3)cs2)=C(O)CN1CCOc1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-27-17-9-5-6-15(12-17)18-14-29-22(24-18)20-19(26)13-25(21(20)23)10-11-28-16-7-3-2-4-8-16/h2-9,12,14,23,26H,10-11,13H2,1H3/b23-21-
InChIKeyWCAYZHDNQXVBCU-LNVKXUELSA-N
XLogP4.46
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653329
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135859753
1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074
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
4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 135869128
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol
CID 136725465
5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136726022
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
1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135653696
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol
CID 135869086

Frequently Asked Questions

What is the IUPAC name of 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol (CID 136652465) is 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3cccc(OC)c3)cs2)=C(O)CN1CCOc1ccccc1.
What is the InChIKey of 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol?
The InChIKey is WCAYZHDNQXVBCU-LNVKXUELSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-27-17-9-5-6-15(12-17)18-14-29-22(24-18)20-19(26)13-25(21(20)23)10-11-28-16-7-3-2-4-8-16/h2-9,12,14,23,26H,10-11,13H2,1H3/b23-21-.
What are the key properties of 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol?
5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol has a molecular weight of 407.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136652465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).