(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C13H11N3S — CID 8811112

IUPAC(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2ccccc2)n1
InChIInChI=1S/C13H11N3S/c1-10-9-17-13(16-10)11(7-14)8-15-12-5-3-2-4-6-12/h2-6,8-9,15H,1H3/b11-8+
InChIKeyJXPJPSLOKRMCDP-DHZHZOJOSA-N
MW241.32 g/mol
LogP3.43
Rot. Bonds3

About (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811112) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8811112
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2ccccc2)n1
InChIInChI=1S/C13H11N3S/c1-10-9-17-13(16-10)11(7-14)8-15-12-5-3-2-4-6-12/h2-6,8-9,15H,1H3/b11-8+
InChIKeyJXPJPSLOKRMCDP-DHZHZOJOSA-N
XLogP3.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
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

(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
(E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811951
(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812078
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide
CID 8811194
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811112) is (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2ccccc2)n1.
What is the InChIKey of (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is JXPJPSLOKRMCDP-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H11N3S/c1-10-9-17-13(16-10)11(7-14)8-15-12-5-3-2-4-6-12/h2-6,8-9,15H,1H3/b11-8+.
What are the key properties of (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 241.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).