ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate

C20H21FN2O2S2 — CID 28698001

IUPACethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@@H](c2ccc(F)cc2)N1C(=S)NCc1ccccc1
InChIInChI=1S/C20H21FN2O2S2/c1-2-25-19(24)17-13-27-18(15-8-10-16(21)11-9-15)23(17)20(26)22-12-14-6-4-3-5-7-14/h3-11,17-18H,2,12-13H2,1H3,(H,22,26)/t17-,18+/m1/s1
InChIKeyLECKUFKEYMANPM-MSOLQXFVSA-N
MW404.53 g/mol
LogP3.88
Rot. Bonds5

About ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate

ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 28698001) has the molecular formula C20H21FN2O2S2 and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID28698001
Molecular FormulaC20H21FN2O2S2
Molecular Weight404.53 g/mol
Exact Mass404.10
IUPAC Nameethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@@H](c2ccc(F)cc2)N1C(=S)NCc1ccccc1
InChIInChI=1S/C20H21FN2O2S2/c1-2-25-19(24)17-13-27-18(15-8-10-16(21)11-9-15)23(17)20(26)22-12-14-6-4-3-5-7-14/h3-11,17-18H,2,12-13H2,1H3,(H,22,26)/t17-,18+/m1/s1
InChIKeyLECKUFKEYMANPM-MSOLQXFVSA-N
XLogP3.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42727802
(2S,4S)-3-(3,5-dimethoxybenzoyl)-N-[(4-fluorophenyl)methyl]-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 93097559
ethyl 2-phenyl-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728521
ethyl 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 42728942
ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate
CID 46481619
propyl 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42728427
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 5226971
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
methyl 2-(4-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42727904
ethyl (4R)-3-[(2R,4R)-3-benzoyl-2-phenyl-1,3-thiazolidine-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 10575784
(2R,4R)-3-(2-chlorobenzoyl)-2-(4-fluorophenyl)-N-propyl-1,3-thiazolidine-4-carboxamide
CID 7215999
propyl 2-(3,4-dichlorophenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylate
CID 42729261

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate (CID 28698001) is ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@H]1CS[C@@H](c2ccc(F)cc2)N1C(=S)NCc1ccccc1.
What is the InChIKey of ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is LECKUFKEYMANPM-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21FN2O2S2/c1-2-25-19(24)17-13-27-18(15-8-10-16(21)11-9-15)23(17)20(26)22-12-14-6-4-3-5-7-14/h3-11,17-18H,2,12-13H2,1H3,(H,22,26)/t17-,18+/m1/s1.
What are the key properties of ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 28698001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).