2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile

C19H11FN2O2S — CID 2856023

IUPAC2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(F)c1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H11FN2O2S/c20-15-3-1-2-12(7-15)6-14(9-21)19-22-16(10-25-19)13-4-5-17-18(8-13)24-11-23-17/h1-8,10H,11H2
InChIKeyXDIJLZCKOJNWTB-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.74
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 2856023) has the molecular formula C19H11FN2O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
PubChem CID2856023
Molecular FormulaC19H11FN2O2S
Molecular Weight350.37 g/mol
Exact Mass350.05
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(F)c1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H11FN2O2S/c20-15-3-1-2-12(7-15)6-14(9-21)19-22-16(10-25-19)13-4-5-17-18(8-13)24-11-23-17/h1-8,10H,11H2
InChIKeyXDIJLZCKOJNWTB-UHFFFAOYSA-N
XLogP4.74
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.74
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile (CID 2856023) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1cccc(F)c1)c1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is XDIJLZCKOJNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN2O2S/c20-15-3-1-2-12(7-15)6-14(9-21)19-22-16(10-25-19)13-4-5-17-18(8-13)24-11-23-17/h1-8,10H,11H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 350.37 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2856023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).