(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione

C20H18N2O5S — CID 5285515

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(N(C)CN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-21(14-4-6-15(25-2)7-5-14)11-22-19(23)18(28-20(22)24)10-13-3-8-16-17(9-13)27-12-26-16/h3-10H,11-12H2,1-2H3/b18-10+
InChIKeyQOEGADVAYORKTK-VCHYOVAHSA-N
MW398.44 g/mol
LogP3.55
Rot. Bonds5

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 5285515) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID5285515
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(N(C)CN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-21(14-4-6-15(25-2)7-5-14)11-22-19(23)18(28-20(22)24)10-13-3-8-16-17(9-13)27-12-26-16/h3-10H,11-12H2,1-2H3/b18-10+
InChIKeyQOEGADVAYORKTK-VCHYOVAHSA-N
XLogP3.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)methylidene]-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3356664
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 4645064
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4684949
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668066
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6123244
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4240398
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126249425
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3649915

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 5285515) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(N(C)CN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QOEGADVAYORKTK-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-21(14-4-6-15(25-2)7-5-14)11-22-19(23)18(28-20(22)24)10-13-3-8-16-17(9-13)27-12-26-16/h3-10H,11-12H2,1-2H3/b18-10+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5285515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).