4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile

C22H18N4OS — CID 135888356

IUPAC4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile
SMILES[H]/N=C1/C(c2nc(-c3ccc(C#N)cc3)cs2)=C(O)CN1CCc1ccccc1
InChIInChI=1S/C22H18N4OS/c23-12-16-6-8-17(9-7-16)18-14-28-22(25-18)20-19(27)13-26(21(20)24)11-10-15-4-2-1-3-5-15/h1-9,14,24,27H,10-11,13H2/b24-21-
InChIKeyPTWIEHKYMVOFQG-FLFQWRMESA-N
MW386.48 g/mol
LogP4.49
Rot. Bonds5

About 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 135888356) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID135888356
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile
SMILES[H]/N=C1/C(c2nc(-c3ccc(C#N)cc3)cs2)=C(O)CN1CCc1ccccc1
InChIInChI=1S/C22H18N4OS/c23-12-16-6-8-17(9-7-16)18-14-28-22(25-18)20-19(27)13-26(21(20)24)11-10-15-4-2-1-3-5-15/h1-9,14,24,27H,10-11,13H2/b24-21-
InChIKeyPTWIEHKYMVOFQG-FLFQWRMESA-N
XLogP4.49
TPSA84.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.49
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653329
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725333
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
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 135521118
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135653047
2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 135723785
5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 136652465
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
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile (CID 135888356) is 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile is [H]/N=C1/C(c2nc(-c3ccc(C#N)cc3)cs2)=C(O)CN1CCc1ccccc1.
What is the InChIKey of 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is PTWIEHKYMVOFQG-FLFQWRMESA-N. The full InChI is InChI=1S/C22H18N4OS/c23-12-16-6-8-17(9-7-16)18-14-28-22(25-18)20-19(27)13-26(21(20)24)11-10-15-4-2-1-3-5-15/h1-9,14,24,27H,10-11,13H2/b24-21-.
What are the key properties of 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 386.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 135888356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).