(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione

C18H13NO4S — CID 2255092

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C18H13NO4S/c1-11-2-5-13(6-3-11)19-17(20)16(24-18(19)21)9-12-4-7-14-15(8-12)23-10-22-14/h2-9H,10H2,1H3/b16-9+
InChIKeyCSMWANYOSOAEOR-CXUHLZMHSA-N
MW339.37 g/mol
LogP3.96
Rot. Bonds2

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 2255092) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID2255092
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C18H13NO4S/c1-11-2-5-13(6-3-11)19-17(20)16(24-18(19)21)9-12-4-7-14-15(8-12)23-10-22-14/h2-9H,10H2,1H3/b16-9+
InChIKeyCSMWANYOSOAEOR-CXUHLZMHSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4252195
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583518
5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3697934
(5Z)-3-(4-hydroxyphenyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840254
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2258657
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1357254
(5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126205200
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837541
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838995
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4240398

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione (CID 2255092) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(N2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CSMWANYOSOAEOR-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13NO4S/c1-11-2-5-13(6-3-11)19-17(20)16(24-18(19)21)9-12-4-7-14-15(8-12)23-10-22-14/h2-9H,10H2,1H3/b16-9+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 339.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2255092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).