(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C13H10N2OS — CID 39346516

IUPAC(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nccs2)cc1
InChIInChI=1S/C13H10N2OS/c1-16-12-4-2-10(3-5-12)8-11(9-14)13-15-6-7-17-13/h2-8H,1H3/b11-8+
InChIKeyKJPZOJQVZBALJX-DHZHZOJOSA-N
MW242.30 g/mol
LogP3.22
Rot. Bonds3

About (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 39346516) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID39346516
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nccs2)cc1
InChIInChI=1S/C13H10N2OS/c1-16-12-4-2-10(3-5-12)8-11(9-14)13-15-6-7-17-13/h2-8H,1H3/b11-8+
InChIKeyKJPZOJQVZBALJX-DHZHZOJOSA-N
XLogP3.22
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39367275
(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39358185
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 71835537
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile
CID 144792491
(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39247753

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 39346516) is (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2nccs2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is KJPZOJQVZBALJX-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-16-12-4-2-10(3-5-12)8-11(9-14)13-15-6-7-17-13/h2-8H,1H3/b11-8+.
What are the key properties of (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 242.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 39346516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).