3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one

C20H18N2O3S — CID 4281389

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCS/C1=N\Cc1ccccc1
InChIInChI=1S/C20H18N2O3S/c23-19(9-7-15-6-8-17-18(12-15)25-14-24-17)22-10-11-26-20(22)21-13-16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2/b9-7?,21-20-
InChIKeyUPUYMYMPUUJINC-UINULAGBSA-N
MW366.44 g/mol
LogP3.56
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one (PubChem CID 4281389) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one
PubChem CID4281389
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCS/C1=N\Cc1ccccc1
InChIInChI=1S/C20H18N2O3S/c23-19(9-7-15-6-8-17-18(12-15)25-14-24-17)22-10-11-26-20(22)21-13-16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2/b9-7?,21-20-
InChIKeyUPUYMYMPUUJINC-UINULAGBSA-N
XLogP3.56
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one (CID 4281389) is 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCS/C1=N\Cc1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The InChIKey is UPUYMYMPUUJINC-UINULAGBSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-19(9-7-15-6-8-17-18(12-15)25-14-24-17)22-10-11-26-20(22)21-13-16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2/b9-7?,21-20-.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one has a molecular weight of 366.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 4281389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).