dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate

C19H21NO5S — CID 11211072

IUPACdimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](N2C(=S)OC[C@H]2c2ccccc2)C=CC[C@H]1C(=O)OC
InChIInChI=1S/C19H21NO5S/c1-23-17(21)13-9-6-10-14(16(13)18(22)24-2)20-15(11-25-19(20)26)12-7-4-3-5-8-12/h3-8,10,13-16H,9,11H2,1-2H3/t13-,14-,15+,16-/m1/s1
InChIKeyINKCSLCEZZOHFX-LVQVYYBASA-N
MW375.45 g/mol
LogP2.25
Rot. Bonds4

About dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 11211072) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID11211072
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namedimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](N2C(=S)OC[C@H]2c2ccccc2)C=CC[C@H]1C(=O)OC
InChIInChI=1S/C19H21NO5S/c1-23-17(21)13-9-6-10-14(16(13)18(22)24-2)20-15(11-25-19(20)26)12-7-4-3-5-8-12/h3-8,10,13-16H,9,11H2,1-2H3/t13-,14-,15+,16-/m1/s1
InChIKeyINKCSLCEZZOHFX-LVQVYYBASA-N
XLogP2.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 101273234
methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
(Z)-3-phenyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one
CID 102071218
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate
CID 101472499
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate
CID 102279572
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl 3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 646595

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate (CID 11211072) is dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](N2C(=S)OC[C@H]2c2ccccc2)C=CC[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is INKCSLCEZZOHFX-LVQVYYBASA-N. The full InChI is InChI=1S/C19H21NO5S/c1-23-17(21)13-9-6-10-14(16(13)18(22)24-2)20-15(11-25-19(20)26)12-7-4-3-5-8-12/h3-8,10,13-16H,9,11H2,1-2H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 11211072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).