4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol

C19H21ClN4O2S — CID 135653047

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCN1CCOCC1
InChIInChI=1S/C19H21ClN4O2S/c20-14-3-1-13(2-4-14)15-12-27-19(22-15)17-16(25)11-24(18(17)21)6-5-23-7-9-26-10-8-23/h1-4,12,21,25H,5-11H2/b21-18-
InChIKeyODWXGVAJRUHQOG-UZYVYHOESA-N
MW404.92 g/mol
LogP3.36
Rot. Bonds5

About 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol (PubChem CID 135653047) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
PubChem CID135653047
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCN1CCOCC1
InChIInChI=1S/C19H21ClN4O2S/c20-14-3-1-13(2-4-14)15-12-27-19(22-15)17-16(25)11-24(18(17)21)6-5-23-7-9-26-10-8-23/h1-4,12,21,25H,5-11H2/b21-18-
InChIKeyODWXGVAJRUHQOG-UZYVYHOESA-N
XLogP3.36
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.36
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

5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-3-ol
CID 135652966
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-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol
CID 135636989
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
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
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 135507106
1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725294
2-[[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]acetaldehyde
CID 135504856
1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135416502
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135452249

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol (CID 135653047) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCN1CCOCC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol?
The InChIKey is ODWXGVAJRUHQOG-UZYVYHOESA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c20-14-3-1-13(2-4-14)15-12-27-19(22-15)17-16(25)11-24(18(17)21)6-5-23-7-9-26-10-8-23/h1-4,12,21,25H,5-11H2/b21-18-.
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol has a molecular weight of 404.92 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135653047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).