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

C15H14ClNO4S — CID 126016311

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O
InChIInChI=1S/C15H14ClNO4S/c1-3-8(2)17-14(18)13(22-15(17)19)5-9-4-11-12(6-10(9)16)21-7-20-11/h4-6,8H,3,7H2,1-2H3/b13-5+/t8-/m0/s1
InChIKeyHQVZPJIJCKFLOE-XEPABTDDSA-N
MW339.80 g/mol
LogP3.90
Rot. Bonds3

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

(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126016311) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126016311
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O
InChIInChI=1S/C15H14ClNO4S/c1-3-8(2)17-14(18)13(22-15(17)19)5-9-4-11-12(6-10(9)16)21-7-20-11/h4-6,8H,3,7H2,1-2H3/b13-5+/t8-/m0/s1
InChIKeyHQVZPJIJCKFLOE-XEPABTDDSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.90
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'}

Analyze (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-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

3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3254211
(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019928
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 46499606
ethyl 2-[(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 22778762
(5Z)-3-butan-2-yl-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50867048
(5E)-3-[(2R)-butan-2-yl]-5-[(5-chloro-2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126103457
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126139874
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126021649
(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126017009
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844239
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 3511193

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126016311) is (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HQVZPJIJCKFLOE-XEPABTDDSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-3-8(2)17-14(18)13(22-15(17)19)5-9-4-11-12(6-10(9)16)21-7-20-11/h4-6,8H,3,7H2,1-2H3/b13-5+/t8-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 339.80 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126016311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).