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

C17H12N2OS2 — CID 4102710

IUPAC2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
SMILESCOc1cccc(-c2csc(C(C#N)=Cc3cccs3)n2)c1
InChIInChI=1S/C17H12N2OS2/c1-20-14-5-2-4-12(8-14)16-11-22-17(19-16)13(10-18)9-15-6-3-7-21-15/h2-9,11H,1H3
InChIKeyYERAQYUXVOVWBK-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.94
Rot. Bonds4

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

2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 4102710) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
PubChem CID4102710
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC Name2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
SMILESCOc1cccc(-c2csc(C(C#N)=Cc3cccs3)n2)c1
InChIInChI=1S/C17H12N2OS2/c1-20-14-5-2-4-12(8-14)16-11-22-17(19-16)13(10-18)9-15-6-3-7-21-15/h2-9,11H,1H3
InChIKeyYERAQYUXVOVWBK-UHFFFAOYSA-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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Related Compounds

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2753834
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4143661
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3716381
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 3120788
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1361938
3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3805983

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile (CID 4102710) is 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is COc1cccc(-c2csc(C(C#N)=Cc3cccs3)n2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is YERAQYUXVOVWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS2/c1-20-14-5-2-4-12(8-14)16-11-22-17(19-16)13(10-18)9-15-6-3-7-21-15/h2-9,11H,1H3.
What are the key properties of 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
2-[4-(3-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 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 4102710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).