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

C21H15ClN2O4S — CID 124668519

IUPAC(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c2ccccc21
InChIInChI=1S/C21H15ClN2O4S/c1-23-9-12(14-4-2-3-5-16(14)23)7-19-20(25)24(21(26)29-19)10-13-6-17-18(8-15(13)22)28-11-27-17/h2-9H,10-11H2,1H3/b19-7+
InChIKeyYPTXTPSNKGBXLQ-FBCYGCLPSA-N
MW426.88 g/mol
LogP4.80
Rot. Bonds3

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

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124668519) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124668519
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c2ccccc21
InChIInChI=1S/C21H15ClN2O4S/c1-23-9-12(14-4-2-3-5-16(14)23)7-19-20(25)24(21(26)29-19)10-13-6-17-18(8-15(13)22)28-11-27-17/h2-9H,10-11H2,1H3/b19-7+
InChIKeyYPTXTPSNKGBXLQ-FBCYGCLPSA-N
XLogP4.80
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666264
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1495006
(5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88888202
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640711
3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4525122
(5E)-5-[(1-methylindol-3-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1301236
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664810
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668472
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
CID 11840205
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126210558
3-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4209177
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640707

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124668519) is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cn1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c2ccccc21.
What is the InChIKey of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YPTXTPSNKGBXLQ-FBCYGCLPSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c1-23-9-12(14-4-2-3-5-16(14)23)7-19-20(25)24(21(26)29-19)10-13-6-17-18(8-15(13)22)28-11-27-17/h2-9H,10-11H2,1H3/b19-7+.
What are the key properties of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 426.88 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).