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

C21H20N2O4S2 — CID 18892103

IUPACethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC1SC(=S)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C21H20N2O4S2/c1-3-27-20(26)15-9-4-5-10-16(15)22-18(24)12-17-19(25)23(21(28)29-17)14-8-6-7-13(2)11-14/h4-11,17H,3,12H2,1-2H3,(H,22,24)
InChIKeyLAYWAXVDNIDITQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.93
Rot. Bonds6

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

ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 18892103) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID18892103
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Nameethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC1SC(=S)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C21H20N2O4S2/c1-3-27-20(26)15-9-4-5-10-16(15)22-18(24)12-17-19(25)23(21(28)29-17)14-8-6-7-13(2)11-14/h4-11,17H,3,12H2,1-2H3,(H,22,24)
InChIKeyLAYWAXVDNIDITQ-UHFFFAOYSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.93
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'}

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Related Compounds

ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 18892070
ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910439
ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910451
N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18892076
2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 18892065
2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863799
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
ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 98196980
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 7273597
ethyl 2-[[2-[2-(3-methylphenyl)acetyl]oxyacetyl]amino]benzoate
CID 71822818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 18892103) is ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CC1SC(=S)N(c2cccc(C)c2)C1=O.
What is the InChIKey of ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is LAYWAXVDNIDITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-3-27-20(26)15-9-4-5-10-16(15)22-18(24)12-17-19(25)23(21(28)29-17)14-8-6-7-13(2)11-14/h4-11,17H,3,12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 428.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18892103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).