ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C17H20N2O4S2 — CID 8948528

IUPACethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCSc1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H20N2O4S2/c1-3-23-17(22)10-16-19(15(21)11-25-16)8-9-24-14-6-4-13(5-7-14)18-12(2)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,20)/b16-10-
InChIKeyIAGDSQKDQHTDHT-YBEGLDIGSA-N
MW380.49 g/mol
LogP2.72
Rot. Bonds7

About ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 8948528) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID8948528
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Nameethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCSc1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H20N2O4S2/c1-3-23-17(22)10-16-19(15(21)11-25-16)8-9-24-14-6-4-13(5-7-14)18-12(2)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,20)/b16-10-
InChIKeyIAGDSQKDQHTDHT-YBEGLDIGSA-N
XLogP2.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Related Compounds

ethyl (2Z)-2-[3-[2-(4-methoxyphenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9063402
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one
CID 7668349
ethyl (2Z)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401375
ethyl (2E)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401374
ethyl (2E)-2-[3-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 92932073
ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7503851
ethyl (2Z)-2-[3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 17464071
ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8538231
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(hydroxymethyl)benzoate
CID 7631339
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate
CID 7503780
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-methoxybenzoate
CID 7503824
2-[(2E)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
CID 92934188

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 8948528) is ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CCSc1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is IAGDSQKDQHTDHT-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-3-23-17(22)10-16-19(15(21)11-25-16)8-9-24-14-6-4-13(5-7-14)18-12(2)20/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,20)/b16-10-.
What are the key properties of ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 380.49 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 8948528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).