(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C16H17NO5S — CID 126249425

IUPAC(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C16H17NO5S/c1-20-6-2-5-17-15(18)14(23-16(17)19)10-11-3-4-12-13(9-11)22-8-7-21-12/h3-4,9-10H,2,5-8H2,1H3/b14-10+
InChIKeyQZMCGBVZRQUABZ-GXDHUFHOSA-N
MW335.38 g/mol
LogP2.53
Rot. Bonds5

About (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126249425) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126249425
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C16H17NO5S/c1-20-6-2-5-17-15(18)14(23-16(17)19)10-11-3-4-12-13(9-11)22-8-7-21-12/h3-4,9-10H,2,5-8H2,1H3/b14-10+
InChIKeyQZMCGBVZRQUABZ-GXDHUFHOSA-N
XLogP2.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242918
methyl (2R)-2-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2190692
6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648196
6-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648194
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 4645064
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126235784
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6123244
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126205407

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126249425) is (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is QZMCGBVZRQUABZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-20-6-2-5-17-15(18)14(23-16(17)19)10-11-3-4-12-13(9-11)22-8-7-21-12/h3-4,9-10H,2,5-8H2,1H3/b14-10+.
What are the key properties of (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 335.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126249425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).