2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile

C17H14N2OS — CID 138454482

IUPAC2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
SMILESCC(=O)Cc1csc(C(C#N)=CC=Cc2ccccc2)n1
InChIInChI=1S/C17H14N2OS/c1-13(20)10-16-12-21-17(19-16)15(11-18)9-5-8-14-6-3-2-4-7-14/h2-9,12H,10H2,1H3
InChIKeyRWAWJCYUJYWTPE-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.89
Rot. Bonds5

About 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile

2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile (PubChem CID 138454482) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
PubChem CID138454482
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
SMILESCC(=O)Cc1csc(C(C#N)=CC=Cc2ccccc2)n1
InChIInChI=1S/C17H14N2OS/c1-13(20)10-16-12-21-17(19-16)15(11-18)9-5-8-14-6-3-2-4-7-14/h2-9,12H,10H2,1H3
InChIKeyRWAWJCYUJYWTPE-UHFFFAOYSA-N
XLogP3.89
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
CID 6343459
(2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 1352095
2-(4-methoxyphenyl)-5-phenylpenta-2,4-dienenitrile
CID 3317052
(2E,4E)-5-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienenitrile
CID 2212670
(2E,4E)-5-phenyl-2-(4-phenyl-1,3-selenazol-2-yl)penta-2,4-dienenitrile
CID 178066109
(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile
CID 936442
2-(2-amino-1,3-thiazol-4-yl)-N-[[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 110337026
(2E,4Z)-2-(4-fluorophenyl)-5-phenylpenta-2,4-dienenitrile
CID 20836458
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(2Z,4E)-2-ethenyl-5-phenylpenta-2,4-dienenitrile
CID 12034343
[ethenyl(dimethyl)silyl]methyl (2E,4Z)-2-cyano-5-phenylpenta-2,4-dienoate
CID 124629224
4-methylpenta-1,3-dienylbenzene
CID 3614395

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile (CID 138454482) is 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile is CC(=O)Cc1csc(C(C#N)=CC=Cc2ccccc2)n1.
What is the InChIKey of 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The InChIKey is RWAWJCYUJYWTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-13(20)10-16-12-21-17(19-16)15(11-18)9-5-8-14-6-3-2-4-7-14/h2-9,12H,10H2,1H3.
What are the key properties of 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile has a molecular weight of 294.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxopropyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 138454482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).