5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

C11H6ClNO4S — CID 2844239

IUPAC5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cc3c(cc2Cl)OCO3)S1
InChIInChI=1S/C11H6ClNO4S/c12-6-3-8-7(16-4-17-8)1-5(6)2-9-10(14)13-11(15)18-9/h1-3H,4H2,(H,13,14,15)
InChIKeyFLYFYOTWBGRFQC-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.39
Rot. Bonds1

About 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2844239) has the molecular formula C11H6ClNO4S and a molecular weight of 283.69 g/mol. Its IUPAC name is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2844239
Molecular FormulaC11H6ClNO4S
Molecular Weight283.69 g/mol
Exact Mass282.97
IUPAC Name5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cc3c(cc2Cl)OCO3)S1
InChIInChI=1S/C11H6ClNO4S/c12-6-3-8-7(16-4-17-8)1-5(6)2-9-10(14)13-11(15)18-9/h1-3H,4H2,(H,13,14,15)
InChIKeyFLYFYOTWBGRFQC-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
CID 137060075
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135479134
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135411703
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867939
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1297381
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894633
(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6026022
(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126016311
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135687818
5-[(2-chloro-4-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 141153634
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096058

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2844239) is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2cc3c(cc2Cl)OCO3)S1.
What is the InChIKey of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FLYFYOTWBGRFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO4S/c12-6-3-8-7(16-4-17-8)1-5(6)2-9-10(14)13-11(15)18-9/h1-3H,4H2,(H,13,14,15).
What are the key properties of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 283.69 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2844239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).