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

C19H11BrN2O2S — CID 27545946

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C19H11BrN2O2S/c20-15-3-1-2-13(8-15)16-10-25-19(22-16)14(9-21)6-12-4-5-17-18(7-12)24-11-23-17/h1-8,10H,11H2/b14-6-
InChIKeyPBGOKNQJGHPWIC-NSIKDUERSA-N
MW411.28 g/mol
LogP5.37
Rot. Bonds3

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

(Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 27545946) has the molecular formula C19H11BrN2O2S and a molecular weight of 411.28 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID27545946
Molecular FormulaC19H11BrN2O2S
Molecular Weight411.28 g/mol
Exact Mass409.97
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C19H11BrN2O2S/c20-15-3-1-2-13(8-15)16-10-25-19(22-16)14(9-21)6-12-4-5-17-18(7-12)24-11-23-17/h1-8,10H,11H2/b14-6-
InChIKeyPBGOKNQJGHPWIC-NSIKDUERSA-N
XLogP5.37
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 55.37
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 (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 27545946) is (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C/c1ccc2c(c1)OCO2)c1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is PBGOKNQJGHPWIC-NSIKDUERSA-N. The full InChI is InChI=1S/C19H11BrN2O2S/c20-15-3-1-2-13(8-15)16-10-25-19(22-16)14(9-21)6-12-4-5-17-18(7-12)24-11-23-17/h1-8,10H,11H2/b14-6-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 411.28 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 27545946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).