(2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

C13H13NO4S — CID 2120345

IUPAC(2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(C(=O)/C=C2/NC(=O)CS2)c1
InChIInChI=1S/C13H13NO4S/c1-17-9-3-8(4-10(5-9)18-2)11(15)6-13-14-12(16)7-19-13/h3-6H,7H2,1-2H3,(H,14,16)/b13-6-
InChIKeyZPCKZZFBCXHOGU-MLPAPPSSSA-N
MW279.32 g/mol
LogP1.59
Rot. Bonds4

About (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

(2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 2120345) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID2120345
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name(2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(C(=O)/C=C2/NC(=O)CS2)c1
InChIInChI=1S/C13H13NO4S/c1-17-9-3-8(4-10(5-9)18-2)11(15)6-13-14-12(16)7-19-13/h3-6H,7H2,1-2H3,(H,14,16)/b13-6-
InChIKeyZPCKZZFBCXHOGU-MLPAPPSSSA-N
XLogP1.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 2120345) is (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is COc1cc(OC)cc(C(=O)/C=C2/NC(=O)CS2)c1.
What is the InChIKey of (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZPCKZZFBCXHOGU-MLPAPPSSSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-17-9-3-8(4-10(5-9)18-2)11(15)6-13-14-12(16)7-19-13/h3-6H,7H2,1-2H3,(H,14,16)/b13-6-.
What are the key properties of (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
(2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 279.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2120345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).