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

C19H22N2O5S2 — CID 40910451

IUPACethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C19H22N2O5S2/c1-2-25-18(24)13-7-3-4-8-14(13)20-16(22)10-15-17(23)21(19(27)28-15)11-12-6-5-9-26-12/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,20,22)/t12-,15+/m0/s1
InChIKeyUREXJWUWWUOUPI-SWLSCSKDSA-N
MW422.53 g/mol
LogP2.60
Rot. Bonds7

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

ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 40910451) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID40910451
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Nameethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C19H22N2O5S2/c1-2-25-18(24)13-7-3-4-8-14(13)20-16(22)10-15-17(23)21(19(27)28-15)11-12-6-5-9-26-12/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,20,22)/t12-,15+/m0/s1
InChIKeyUREXJWUWWUOUPI-SWLSCSKDSA-N
XLogP2.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.60
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'}

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Related Compounds

N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18892057
ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910439
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
2-[(5R)-2-(4-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-naphthalen-1-ylacetamide
CID 25398429
2-[(5R)-2-(2-methylphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7796868
N-(2-bromophenyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 18892032
2-[(5R)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7432493
N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide
CID 26860502
ethyl 2-[[2-[(5R)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40963326
ethyl 2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoate
CID 110686826
2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 6597384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 40910451) is ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)N(C[C@@H]2CCCO2)C1=O.
What is the InChIKey of ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is UREXJWUWWUOUPI-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-2-25-18(24)13-7-3-4-8-14(13)20-16(22)10-15-17(23)21(19(27)28-15)11-12-6-5-9-26-12/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,20,22)/t12-,15+/m0/s1.
What are the key properties of ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 422.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40910451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).