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

C21H20N2O4S2 — CID 40910439

IUPACethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H20N2O4S2/c1-2-27-20(26)15-10-6-7-11-16(15)22-18(24)12-17-19(25)23(21(28)29-17)13-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyAGWWTYBVOFMRRY-QGZVFWFLSA-N
MW428.54 g/mol
LogP3.62
Rot. Bonds7

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

ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 40910439) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID40910439
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Nameethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H20N2O4S2/c1-2-27-20(26)15-10-6-7-11-16(15)22-18(24)12-17-19(25)23(21(28)29-17)13-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyAGWWTYBVOFMRRY-QGZVFWFLSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910451
ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 18892103
ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 18892070
N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide
CID 40963331
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
N-(2-bromophenyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 18892032
3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14899446
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18891991
ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 1188525
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 40910439) is ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is AGWWTYBVOFMRRY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-2-27-20(26)15-10-6-7-11-16(15)22-18(24)12-17-19(25)23(21(28)29-17)13-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 428.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40910439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).