[(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate

C18H23NO4S2 — CID 139685184

IUPAC[(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate
SMILESC[C@@H](OC(=O)N1CCSC1=S)C(=O)CCCCOCc1ccccc1
InChIInChI=1S/C18H23NO4S2/c1-14(23-17(21)19-10-12-25-18(19)24)16(20)9-5-6-11-22-13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/t14-/m1/s1
InChIKeyLUCVFNSMXSQHRL-CQSZACIVSA-N
MW381.52 g/mol
LogP3.80
Rot. Bonds9

About [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate

[(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate (PubChem CID 139685184) has the molecular formula C18H23NO4S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate
PubChem CID139685184
Molecular FormulaC18H23NO4S2
Molecular Weight381.52 g/mol
Exact Mass381.11
IUPAC Name[(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate
SMILESC[C@@H](OC(=O)N1CCSC1=S)C(=O)CCCCOCc1ccccc1
InChIInChI=1S/C18H23NO4S2/c1-14(23-17(21)19-10-12-25-18(19)24)16(20)9-5-6-11-22-13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/t14-/m1/s1
InChIKeyLUCVFNSMXSQHRL-CQSZACIVSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 13289317
(2S)-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165468105
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
methyl 8-phenylmethoxyoctanoate
CID 562206
CID 162408716
CID 162408716
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
trimethyl(11-phenylmethoxyundecyl)silane
CID 20775242
1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one
CID 88864804
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one
CID 149167538
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate?
The IUPAC name of [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate (CID 139685184) is [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate is C[C@@H](OC(=O)N1CCSC1=S)C(=O)CCCCOCc1ccccc1.
What is the InChIKey of [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate?
The InChIKey is LUCVFNSMXSQHRL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23NO4S2/c1-14(23-17(21)19-10-12-25-18(19)24)16(20)9-5-6-11-22-13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate?
[(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 139685184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).