(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile

C17H12N2OS2 — CID 5332257

IUPAC(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/c3cccs3)n2)cc1
InChIInChI=1S/C17H12N2OS2/c1-20-14-6-4-12(5-7-14)16-11-22-17(19-16)13(10-18)9-15-3-2-8-21-15/h2-9,11H,1H3/b13-9+
InChIKeyAQJDBWKEYCVPLY-UKTHLTGXSA-N
MW324.43 g/mol
LogP4.94
Rot. Bonds4

About (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile

(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 5332257) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
PubChem CID5332257
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC Name(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/c3cccs3)n2)cc1
InChIInChI=1S/C17H12N2OS2/c1-20-14-6-4-12(5-7-14)16-11-22-17(19-16)13(10-18)9-15-3-2-8-21-15/h2-9,11H,1H3/b13-9+
InChIKeyAQJDBWKEYCVPLY-UKTHLTGXSA-N
XLogP4.94
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile (CID 5332257) is (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/c3cccs3)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is AQJDBWKEYCVPLY-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H12N2OS2/c1-20-14-6-4-12(5-7-14)16-11-22-17(19-16)13(10-18)9-15-3-2-8-21-15/h2-9,11H,1H3/b13-9+.
What are the key properties of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 324.43 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 5332257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).