(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile

C17H11ClN2S2 — CID 6249042

IUPAC(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)s1
InChIInChI=1S/C17H11ClN2S2/c1-11-2-7-15(22-11)8-13(9-19)17-20-16(10-21-17)12-3-5-14(18)6-4-12/h2-8,10H,1H3/b13-8+
InChIKeyQOAJTGPMNHYEAC-MDWZMJQESA-N
MW342.88 g/mol
LogP5.90
Rot. Bonds3

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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 6249042) has the molecular formula C17H11ClN2S2 and a molecular weight of 342.88 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID6249042
Molecular FormulaC17H11ClN2S2
Molecular Weight342.88 g/mol
Exact Mass342.01
IUPAC Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)s1
InChIInChI=1S/C17H11ClN2S2/c1-11-2-7-15(22-11)8-13(9-19)17-20-16(10-21-17)12-3-5-14(18)6-4-12/h2-8,10H,1H3/b13-8+
InChIKeyQOAJTGPMNHYEAC-MDWZMJQESA-N
XLogP5.90
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.88
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 9365952
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110531656
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 25216138
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 4311640
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 2856247
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110532801

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile (CID 6249042) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)s1.
What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is QOAJTGPMNHYEAC-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11ClN2S2/c1-11-2-7-15(22-11)8-13(9-19)17-20-16(10-21-17)12-3-5-14(18)6-4-12/h2-8,10H,1H3/b13-8+.
What are the key properties of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 342.88 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6249042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).