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

C22H19ClN2O5S2 — CID 2381082

IUPAC[2-(2-chloro-4-methylanilino)-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)Nc3ccc(C)cc3Cl)C2=O)cc1
InChIInChI=1S/C22H19ClN2O5S2/c1-13-3-8-17(16(23)9-13)24-19(26)12-30-20(27)11-25-21(28)18(32-22(25)31)10-14-4-6-15(29-2)7-5-14/h3-10H,11-12H2,1-2H3,(H,24,26)/b18-10-
InChIKeyCIIKRGRNZARRHF-ZDLGFXPLSA-N
MW490.99 g/mol
LogP4.04
Rot. Bonds7

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

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2381082) has the molecular formula C22H19ClN2O5S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID2381082
Molecular FormulaC22H19ClN2O5S2
Molecular Weight490.99 g/mol
Exact Mass490.04
IUPAC Name[2-(2-chloro-4-methylanilino)-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)Nc3ccc(C)cc3Cl)C2=O)cc1
InChIInChI=1S/C22H19ClN2O5S2/c1-13-3-8-17(16(23)9-13)24-19(26)12-30-20(27)11-25-21(28)18(32-22(25)31)10-14-4-6-15(29-2)7-5-14/h3-10H,11-12H2,1-2H3,(H,24,26)/b18-10-
InChIKeyCIIKRGRNZARRHF-ZDLGFXPLSA-N
XLogP4.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.04
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2381082) is [2-(2-chloro-4-methylanilino)-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-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-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)Nc3ccc(C)cc3Cl)C2=O)cc1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CIIKRGRNZARRHF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H19ClN2O5S2/c1-13-3-8-17(16(23)9-13)24-19(26)12-30-20(27)11-25-21(28)18(32-22(25)31)10-14-4-6-15(29-2)7-5-14/h3-10H,11-12H2,1-2H3,(H,24,26)/b18-10-.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 490.99 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2381082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).