(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C17H16N4S — CID 9342266

IUPAC(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2ccc(N(C)CCC#N)cc2)n1
InChIInChI=1S/C17H16N4S/c1-13-12-22-17(20-13)15(11-19)10-14-4-6-16(7-5-14)21(2)9-3-8-18/h4-7,10,12H,3,9H2,1-2H3/b15-10+
InChIKeyRNKBDDBOSDOQKB-XNTDXEJSSA-N
MW308.41 g/mol
LogP3.87
Rot. Bonds5

About (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 9342266) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID9342266
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2ccc(N(C)CCC#N)cc2)n1
InChIInChI=1S/C17H16N4S/c1-13-12-22-17(20-13)15(11-19)10-14-4-6-16(7-5-14)21(2)9-3-8-18/h4-7,10,12H,3,9H2,1-2H3/b15-10+
InChIKeyRNKBDDBOSDOQKB-XNTDXEJSSA-N
XLogP3.87
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2839828
2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate
CID 9342286
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 43025729
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 126805931
(Z)-3-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536575
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 9342407
(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536320
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110535626

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 9342266) is (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/c2ccc(N(C)CCC#N)cc2)n1.
What is the InChIKey of (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is RNKBDDBOSDOQKB-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H16N4S/c1-13-12-22-17(20-13)15(11-19)10-14-4-6-16(7-5-14)21(2)9-3-8-18/h4-7,10,12H,3,9H2,1-2H3/b15-10+.
What are the key properties of (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 308.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 9342266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).