(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one

C17H12N2O3S — CID 135435834

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12N2O3S/c20-16-15(9-11-6-7-13-14(8-11)22-10-21-13)23-17(19-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20)/b15-9-
InChIKeyYASSUQGNEXYLNC-DHDCSXOGSA-N
MW324.36 g/mol
LogP3.31
Rot. Bonds2

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135435834) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135435834
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12N2O3S/c20-16-15(9-11-6-7-13-14(8-11)22-10-21-13)23-17(19-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20)/b15-9-
InChIKeyYASSUQGNEXYLNC-DHDCSXOGSA-N
XLogP3.31
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
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 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one (CID 135435834) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is YASSUQGNEXYLNC-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-16-15(9-11-6-7-13-14(8-11)22-10-21-13)23-17(19-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20)/b15-9-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 324.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135435834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).