[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate

C20H20N2O3S2 — CID 157339339

IUPAC[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2ccc3ncsc3c2=S)[C@@H](OC(=O)c2ccccc2)C1C
InChIInChI=1S/C20H20N2O3S2/c1-3-15-12(2)16(25-20(23)13-7-5-4-6-8-13)18(24-15)22-10-9-14-17(19(22)26)27-11-21-14/h4-12,15-16,18H,3H2,1-2H3/t12?,15-,16+,18-/m1/s1
InChIKeyFCJICOGNENMEIF-NZHQHIMKSA-N
MW400.53 g/mol
LogP5.00
Rot. Bonds4

About [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate

[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate (PubChem CID 157339339) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate
PubChem CID157339339
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2ccc3ncsc3c2=S)[C@@H](OC(=O)c2ccccc2)C1C
InChIInChI=1S/C20H20N2O3S2/c1-3-15-12(2)16(25-20(23)13-7-5-4-6-8-13)18(24-15)22-10-9-14-17(19(22)26)27-11-21-14/h4-12,15-16,18H,3H2,1-2H3/t12?,15-,16+,18-/m1/s1
InChIKeyFCJICOGNENMEIF-NZHQHIMKSA-N
XLogP5.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118476684
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
5-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[5,4-c]pyridine-4-thione
CID 156737114
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
CID 159390723
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030937
[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
CID 158006301
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate
CID 126705406
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423
[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 118149123
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate (CID 157339339) is [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2ccc3ncsc3c2=S)[C@@H](OC(=O)c2ccccc2)C1C.
What is the InChIKey of [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate?
The InChIKey is FCJICOGNENMEIF-NZHQHIMKSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-3-15-12(2)16(25-20(23)13-7-5-4-6-8-13)18(24-15)22-10-9-14-17(19(22)26)27-11-21-14/h4-12,15-16,18H,3H2,1-2H3/t12?,15-,16+,18-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate?
[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate has a molecular weight of 400.53 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 157339339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).