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

C19H13ClN2S — CID 5291044

IUPAC(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H13ClN2S/c1-13-4-2-3-5-15(13)10-16(11-21)19-22-18(12-23-19)14-6-8-17(20)9-7-14/h2-10,12H,1H3/b16-10+
InChIKeyLBXKJCFYCCUDJV-MHWRWJLKSA-N
MW336.85 g/mol
LogP5.84
Rot. Bonds3

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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile (PubChem CID 5291044) has the molecular formula C19H13ClN2S and a molecular weight of 336.85 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
PubChem CID5291044
Molecular FormulaC19H13ClN2S
Molecular Weight336.85 g/mol
Exact Mass336.05
IUPAC Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H13ClN2S/c1-13-4-2-3-5-15(13)10-16(11-21)19-22-18(12-23-19)14-6-8-17(20)9-7-14/h2-10,12H,1H3/b16-10+
InChIKeyLBXKJCFYCCUDJV-MHWRWJLKSA-N
XLogP5.84
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.85
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile (CID 5291044) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile is Cc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The InChIKey is LBXKJCFYCCUDJV-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H13ClN2S/c1-13-4-2-3-5-15(13)10-16(11-21)19-22-18(12-23-19)14-6-8-17(20)9-7-14/h2-10,12H,1H3/b16-10+.
What are the key properties of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile has a molecular weight of 336.85 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 5291044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).