[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C21H16Cl2N2O5S2 — CID 2379929

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H16Cl2N2O5S2/c1-29-16-4-2-12(3-5-16)6-17-20(28)25(21(31)32-17)10-19(27)30-11-18(26)24-15-8-13(22)7-14(23)9-15/h2-9H,10-11H2,1H3,(H,24,26)/b17-6-
InChIKeyJHLUPOBNWQPCHF-FMQZQXMHSA-N
MW511.41 g/mol
LogP4.39
Rot. Bonds7

About [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2379929) has the molecular formula C21H16Cl2N2O5S2 and a molecular weight of 511.41 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID2379929
Molecular FormulaC21H16Cl2N2O5S2
Molecular Weight511.41 g/mol
Exact Mass509.99
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H16Cl2N2O5S2/c1-29-16-4-2-12(3-5-16)6-17-20(28)25(21(31)32-17)10-19(27)30-11-18(26)24-15-8-13(22)7-14(23)9-15/h2-9H,10-11H2,1H3,(H,24,26)/b17-6-
InChIKeyJHLUPOBNWQPCHF-FMQZQXMHSA-N
XLogP4.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2379929) is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JHLUPOBNWQPCHF-FMQZQXMHSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5S2/c1-29-16-4-2-12(3-5-16)6-17-20(28)25(21(31)32-17)10-19(27)30-11-18(26)24-15-8-13(22)7-14(23)9-15/h2-9H,10-11H2,1H3,(H,24,26)/b17-6-.
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 511.41 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2379929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).