2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile

C15H13N3S — CID 3661962

IUPAC2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
SMILESN#CC(=C1CCCN1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H13N3S/c16-9-12(13-7-4-8-17-13)15-18-14(10-19-15)11-5-2-1-3-6-11/h1-3,5-6,10,17H,4,7-8H2
InChIKeyBHRZLQXUNCBBJD-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile

2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile (PubChem CID 3661962) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile.

Molecular Properties

Compound Name2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
PubChem CID3661962
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
SMILESN#CC(=C1CCCN1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H13N3S/c16-9-12(13-7-4-8-17-13)15-18-14(10-19-15)11-5-2-1-3-6-11/h1-3,5-6,10,17H,4,7-8H2
InChIKeyBHRZLQXUNCBBJD-UHFFFAOYSA-N
XLogP3.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile
CID 560776
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile
CID 34853359
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
(2Z)-2-(4-chlorophenyl)-2-pyrrolidin-2-ylideneacetonitrile
CID 23452499
potassium 4-phenyl-1,3-thiazole-2-carboxylate
CID 59635440
3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3759662
(2E)-N-(4-fluoroanilino)-4-(4-phenylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6391708

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile?
The IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile (CID 3661962) is 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile.
What is the SMILES notation for 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile?
The canonical SMILES for 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile is N#CC(=C1CCCN1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile?
The InChIKey is BHRZLQXUNCBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c16-9-12(13-7-4-8-17-13)15-18-14(10-19-15)11-5-2-1-3-6-11/h1-3,5-6,10,17H,4,7-8H2.
What are the key properties of 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile?
2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile has a molecular weight of 267.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile is sourced from PubChem (CID 3661962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).