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

C20H14ClNO4S — CID 11840205

IUPAC(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/C=Cc2ccccc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C20H14ClNO4S/c21-15-10-17-16(25-12-26-17)9-14(15)11-22-19(23)18(27-20(22)24)8-4-7-13-5-2-1-3-6-13/h1-10H,11-12H2/b7-4?,18-8+
InChIKeyYIHHYXHFMIAISE-FGLYJRMSSA-N
MW399.86 g/mol
LogP4.86
Rot. Bonds4

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

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione (PubChem CID 11840205) has the molecular formula C20H14ClNO4S and a molecular weight of 399.86 g/mol. Its IUPAC name is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
PubChem CID11840205
Molecular FormulaC20H14ClNO4S
Molecular Weight399.86 g/mol
Exact Mass399.03
IUPAC Name(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/C=Cc2ccccc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C20H14ClNO4S/c21-15-10-17-16(25-12-26-17)9-14(15)11-22-19(23)18(27-20(22)24)8-4-7-13-5-2-1-3-6-13/h1-10H,11-12H2/b7-4?,18-8+
InChIKeyYIHHYXHFMIAISE-FGLYJRMSSA-N
XLogP4.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.86
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'}

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Related Compounds

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640711
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640691
(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-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640707
(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
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668189
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668018
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668519
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
(5E)-3-(anilinomethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 2252109
2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 73380510

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione (CID 11840205) is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/C=Cc2ccccc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione?
The InChIKey is YIHHYXHFMIAISE-FGLYJRMSSA-N. The full InChI is InChI=1S/C20H14ClNO4S/c21-15-10-17-16(25-12-26-17)9-14(15)11-22-19(23)18(27-20(22)24)8-4-7-13-5-2-1-3-6-13/h1-10H,11-12H2/b7-4?,18-8+.
What are the key properties of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione?
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione has a molecular weight of 399.86 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11840205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).