(Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H16N2OS2 — CID 110535661

IUPAC(Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCCOc1cccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)c1
InChIInChI=1S/C19H16N2OS2/c1-2-8-22-16-6-3-5-14(11-16)10-15(12-20)19-21-17(13-24-19)18-7-4-9-23-18/h3-7,9-11,13H,2,8H2,1H3/b15-10-
InChIKeyBVFBLZFQGVKOND-GDNBJRDFSA-N
MW352.48 g/mol
LogP5.72
Rot. Bonds6

About (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110535661) has the molecular formula C19H16N2OS2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID110535661
Molecular FormulaC19H16N2OS2
Molecular Weight352.48 g/mol
Exact Mass352.07
IUPAC Name(Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCCOc1cccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)c1
InChIInChI=1S/C19H16N2OS2/c1-2-8-22-16-6-3-5-14(11-16)10-15(12-20)19-21-17(13-24-19)18-7-4-9-23-18/h3-7,9-11,13H,2,8H2,1H3/b15-10-
InChIKeyBVFBLZFQGVKOND-GDNBJRDFSA-N
XLogP5.72
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.72
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

(E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864240
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 112538626
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110534632
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822109
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532290
(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39358185
(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
CID 18558306
(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
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 5334014
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 4102710
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
CID 110531530

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110535661) is (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is CCCOc1cccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)c1.
What is the InChIKey of (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is BVFBLZFQGVKOND-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16N2OS2/c1-2-8-22-16-6-3-5-14(11-16)10-15(12-20)19-21-17(13-24-19)18-7-4-9-23-18/h3-7,9-11,13H,2,8H2,1H3/b15-10-.
What are the key properties of (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 352.48 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110535661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).