(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile

C18H14N2OS2 — CID 5339878

About (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile

(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 5339878) has the molecular formula C18H14N2OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
• PubChem CID: 5339878
• Molecular Formula: C18H14N2OS2
• Molecular Weight: 338.46 g/mol
• Exact Mass: 338.05
• IUPAC Name: (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
• SMILES: COc1ccc(-c2csc(/C(C#N)=C\c3sccc3C)n2)cc1
• InChI: InChI=1S/C18H14N2OS2/c1-12-7-8-22-17(12)9-14(10-19)18-20-16(11-23-18)13-3-5-15(21-2)6-4-13/h3-9,11H,1-2H3/b14-9-
• InChIKey: BDSWJGVLSWKWIG-ZROIWOOFSA-N
• XLogP: 5.25
• TPSA: 45.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.46
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile (CID 5339878) is (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C\c3sccc3C)n2)cc1.

What is the InChIKey of (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?

The InChIKey is BDSWJGVLSWKWIG-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H14N2OS2/c1-12-7-8-22-17(12)9-14(10-19)18-20-16(11-23-18)13-3-5-15(21-2)6-4-13/h3-9,11H,1-2H3/b14-9-.

What are the key properties of (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?

(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 338.46 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5339878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).