(5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16N2O2S2 — CID 40636953

IUPAC(5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N[C@H]2SC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C17H16N2O2S2/c1-2-21-14-10-8-12(9-11-14)18-15-16(20)19(17(22)23-15)13-6-4-3-5-7-13/h3-11,15,18H,2H2,1H3/t15-/m0/s1
InChIKeyOCJUOZBMBQOIPJ-HNNXBMFYSA-N
MW344.46 g/mol
LogP3.89
Rot. Bonds5

About (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40636953) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID40636953
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name(5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N[C@H]2SC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C17H16N2O2S2/c1-2-21-14-10-8-12(9-11-14)18-15-16(20)19(17(22)23-15)13-6-4-3-5-7-13/h3-11,15,18H,2H2,1H3/t15-/m0/s1
InChIKeyOCJUOZBMBQOIPJ-HNNXBMFYSA-N
XLogP3.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(4-ethoxyanilino)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1380334
5-(2-methoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3655928
3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23992546
ethyl 4-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]benzoate
CID 2850048
(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one
CID 41121239
(7aR)-3-(4-ethoxyphenyl)-6-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 5295362
N-(4-ethoxyphenyl)-2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
CID 5093361
N-(4-ethoxyphenyl)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide
CID 3740688
N-(4-ethoxyphenyl)-2-[(4R)-5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 41222162
N-(4-ethoxyphenyl)-2-[3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 46504348
3-(4-ethoxyphenyl)-1-phenyl-4-sulfanylideneimidazolidin-2-one
CID 11392810
(5E)-3-(4-ethoxyphenyl)-5-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6388432

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40636953) is (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N[C@H]2SC(=S)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OCJUOZBMBQOIPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-2-21-14-10-8-12(9-11-14)18-15-16(20)19(17(22)23-15)13-6-4-3-5-7-13/h3-11,15,18H,2H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 344.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40636953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).