ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate

C16H16N2O3S2 — CID 9447827

IUPACethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
SMILESCCOC(=O)/C=c1\[nH]c(=S)s\c1=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C16H16N2O3S2/c1-3-21-15(20)9-13-14(23-16(22)18-13)8-11-4-6-12(7-5-11)17-10(2)19/h4-9H,3H2,1-2H3,(H,17,19)(H,18,22)/b13-9-,14-8-
InChIKeyYLPBPUKNKPVWJZ-RDBXOABQSA-N
MW348.45 g/mol
LogP1.94
Rot. Bonds4

About ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate

ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate (PubChem CID 9447827) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
PubChem CID9447827
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Nameethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
SMILESCCOC(=O)/C=c1\[nH]c(=S)s\c1=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C16H16N2O3S2/c1-3-21-15(20)9-13-14(23-16(22)18-13)8-11-4-6-12(7-5-11)17-10(2)19/h4-9H,3H2,1-2H3,(H,17,19)(H,18,22)/b13-9-,14-8-
InChIKeyYLPBPUKNKPVWJZ-RDBXOABQSA-N
XLogP1.94
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
CID 9447830
ethyl (2Z)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
CID 9447853
ethyl 2-[(5Z)-3-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 7042357
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
methyl 4-[[3-(2-anilino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3610770
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6388835
ethyl (E)-3-[4-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 35893702
ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
CID 168866692
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate (CID 9447827) is ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate is CCOC(=O)/C=c1\[nH]c(=S)s\c1=C/c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate?
The InChIKey is YLPBPUKNKPVWJZ-RDBXOABQSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-3-21-15(20)9-13-14(23-16(22)18-13)8-11-4-6-12(7-5-11)17-10(2)19/h4-9H,3H2,1-2H3,(H,17,19)(H,18,22)/b13-9-,14-8-.
What are the key properties of ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate?
ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate has a molecular weight of 348.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate is sourced from PubChem (CID 9447827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).