(3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

C13H15NO2S2 — CID 11161836

IUPAC(3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESCO[C@@H](CC(=O)N1CCSC1=S)c1ccccc1
InChIInChI=1S/C13H15NO2S2/c1-16-11(10-5-3-2-4-6-10)9-12(15)14-7-8-18-13(14)17/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyGEVJZWJEHPBOPW-NSHDSACASA-N
MW281.40 g/mol
LogP2.62
Rot. Bonds4

About (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

(3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (PubChem CID 11161836) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
PubChem CID11161836
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name(3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESCO[C@@H](CC(=O)N1CCSC1=S)c1ccccc1
InChIInChI=1S/C13H15NO2S2/c1-16-11(10-5-3-2-4-6-10)9-12(15)14-7-8-18-13(14)17/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyGEVJZWJEHPBOPW-NSHDSACASA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(1,3-thiazolidin-3-yl)ethanone
CID 72012786
(2R,3S)-3-methoxy-2-methyl-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 11256220
(2R,3R)-3-hydroxy-2-methyl-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11277505
(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 13049289
(2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101133843
(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 101257337
(2R,3R)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101750834
(3R)-3-hydroxy-5-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
CID 134931775
(2R,3S)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 134931838
(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 135010813
(3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 166448438

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The IUPAC name of (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (CID 11161836) is (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.
What is the SMILES notation for (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The canonical SMILES for (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is CO[C@@H](CC(=O)N1CCSC1=S)c1ccccc1.
What is the InChIKey of (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The InChIKey is GEVJZWJEHPBOPW-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-16-11(10-5-3-2-4-6-10)9-12(15)14-7-8-18-13(14)17/h2-6,11H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
(3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one has a molecular weight of 281.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is sourced from PubChem (CID 11161836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).