2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile

C21H14N4S — CID 1389538

IUPAC2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2ncccc2c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H14N4S/c22-12-17(21-25-20(14-26-21)15-5-2-1-3-6-15)13-24-18-8-9-19-16(11-18)7-4-10-23-19/h1-11,13-14,24H
InChIKeyOGSPXWVEAUCNRS-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.33
Rot. Bonds4

About 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile

2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile (PubChem CID 1389538) has the molecular formula C21H14N4S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile
PubChem CID1389538
Molecular FormulaC21H14N4S
Molecular Weight354.44 g/mol
Exact Mass354.09
IUPAC Name2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2ncccc2c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H14N4S/c22-12-17(21-25-20(14-26-21)15-5-2-1-3-6-15)13-24-18-8-9-19-16(11-18)7-4-10-23-19/h1-11,13-14,24H
InChIKeyOGSPXWVEAUCNRS-UHFFFAOYSA-N
XLogP5.33
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
CID 6080150
3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3759662
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzenesulfonamide
CID 2253271
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
CID 1352322
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 51045231

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile?
The IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile (CID 1389538) is 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile?
The canonical SMILES for 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile is N#CC(=CNc1ccc2ncccc2c1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile?
The InChIKey is OGSPXWVEAUCNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4S/c22-12-17(21-25-20(14-26-21)15-5-2-1-3-6-15)13-24-18-8-9-19-16(11-18)7-4-10-23-19/h1-11,13-14,24H.
What are the key properties of 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile?
2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile has a molecular weight of 354.44 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile is sourced from PubChem (CID 1389538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).