(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile

C14H11ClN2S — CID 39373785

IUPAC(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2cccc(Cl)c2)sc1C
InChIInChI=1S/C14H11ClN2S/c1-9-10(2)18-14(17-9)12(8-16)6-11-4-3-5-13(15)7-11/h3-7H,1-2H3/b12-6+
InChIKeyNSQXOTLARWGQFC-WUXMJOGZSA-N
MW274.78 g/mol
LogP4.48
Rot. Bonds2

About (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 39373785) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID39373785
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2cccc(Cl)c2)sc1C
InChIInChI=1S/C14H11ClN2S/c1-9-10(2)18-14(17-9)12(8-16)6-11-4-3-5-13(15)7-11/h3-7H,1-2H3/b12-6+
InChIKeyNSQXOTLARWGQFC-WUXMJOGZSA-N
XLogP4.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 136777116
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile
CID 20831746
3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4143661
(Z)-3-(3-chlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121310
(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 92955754
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 67152708
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)prop-2-enenitrile
CID 7114906
(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194023
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 25336065
(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 101002309

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 39373785) is (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1nc(/C(C#N)=C/c2cccc(Cl)c2)sc1C.
What is the InChIKey of (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is NSQXOTLARWGQFC-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H11ClN2S/c1-9-10(2)18-14(17-9)12(8-16)6-11-4-3-5-13(15)7-11/h3-7H,1-2H3/b12-6+.
What are the key properties of (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 274.78 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 39373785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).