ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C21H20N2O5S2 — CID 18892070

IUPACethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC1SC(=S)N(c2ccccc2OC)C1=O
InChIInChI=1S/C21H20N2O5S2/c1-3-28-20(26)13-8-4-5-9-14(13)22-18(24)12-17-19(25)23(21(29)30-17)15-10-6-7-11-16(15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,24)
InChIKeyWPOZEXMZCYEQQN-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.63
Rot. Bonds7

About ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 18892070) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID18892070
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Nameethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC1SC(=S)N(c2ccccc2OC)C1=O
InChIInChI=1S/C21H20N2O5S2/c1-3-28-20(26)13-8-4-5-9-14(13)22-18(24)12-17-19(25)23(21(29)30-17)15-10-6-7-11-16(15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,24)
InChIKeyWPOZEXMZCYEQQN-UHFFFAOYSA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 18892103
ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910439
2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 18892065
ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910451
2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863847
N-(2-methoxyphenyl)-2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 18892036
N-(4-hydroxyphenyl)-2-[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43863889
2-[(5S)-3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42426615
ethyl 2-(propanoylamino)benzoate
CID 4190428
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 1188525
ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 18892070) is ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CC1SC(=S)N(c2ccccc2OC)C1=O.
What is the InChIKey of ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is WPOZEXMZCYEQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-28-20(26)13-8-4-5-9-14(13)22-18(24)12-17-19(25)23(21(29)30-17)15-10-6-7-11-16(15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 444.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18892070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).