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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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).