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

C19H13FN2OS — CID 5290335

IUPAC(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C19H13FN2OS/c1-23-17-8-2-13(3-9-17)10-15(11-21)19-22-18(12-24-19)14-4-6-16(20)7-5-14/h2-10,12H,1H3/b15-10+
InChIKeySECVETJCFRODPZ-XNTDXEJSSA-N
MW336.39 g/mol
LogP5.02
Rot. Bonds4

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

(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 5290335) has the molecular formula C19H13FN2OS and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID5290335
Molecular FormulaC19H13FN2OS
Molecular Weight336.39 g/mol
Exact Mass336.07
IUPAC Name(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C19H13FN2OS/c1-23-17-8-2-13(3-9-17)10-15(11-21)19-22-18(12-24-19)14-4-6-16(20)7-5-14/h2-10,12H,1H3/b15-10+
InChIKeySECVETJCFRODPZ-XNTDXEJSSA-N
XLogP5.02
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile (CID 5290335) is (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is SECVETJCFRODPZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H13FN2OS/c1-23-17-8-2-13(3-9-17)10-15(11-21)19-22-18(12-24-19)14-4-6-16(20)7-5-14/h2-10,12H,1H3/b15-10+.
What are the key properties of (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?
(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 336.39 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5290335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).