2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

C19H13ClN2O5S — CID 126239754

IUPAC2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Cl
InChIInChI=1S/C19H13ClN2O5S/c20-12-3-1-2-4-13(12)21-17(23)9-22-18(24)16(28-19(22)25)8-11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,21,23)/b16-8+
InChIKeySXDKWDZNZUCLET-LZYBPNLTSA-N
MW416.84 g/mol
LogP3.74
Rot. Bonds4

About 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126239754) has the molecular formula C19H13ClN2O5S and a molecular weight of 416.84 g/mol. Its IUPAC name is 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
PubChem CID126239754
Molecular FormulaC19H13ClN2O5S
Molecular Weight416.84 g/mol
Exact Mass416.02
IUPAC Name2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Cl
InChIInChI=1S/C19H13ClN2O5S/c20-12-3-1-2-4-13(12)21-17(23)9-22-18(24)16(28-19(22)25)8-11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,21,23)/b16-8+
InChIKeySXDKWDZNZUCLET-LZYBPNLTSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
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

2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126357923
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide
CID 3142984
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488
N-(2-chlorophenyl)-2-[(5E)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226955
2-[(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126236764
N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126234762
N-(2-chlorophenyl)-2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126241509
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126165347
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172570
2-[(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126241582
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126239754) is 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is SXDKWDZNZUCLET-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H13ClN2O5S/c20-12-3-1-2-4-13(12)21-17(23)9-22-18(24)16(28-19(22)25)8-11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,21,23)/b16-8+.
What are the key properties of 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 416.84 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126239754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).