methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

C25H22FNO5S — CID 10906747

IUPACmethyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1NC(=S)O[C@@H]1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1F
InChIInChI=1S/C25H22FNO5S/c1-29-24(28)21-22(32-25(33)27-21)18-12-13-19(30-14-16-8-4-2-5-9-16)23(20(18)26)31-15-17-10-6-3-7-11-17/h2-13,21-22H,14-15H2,1H3,(H,27,33)/t21-,22+/m0/s1
InChIKeySUKOOYJSJVANMT-FCHUYYIVSA-N
MW467.52 g/mol
LogP4.47
Rot. Bonds8

About methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (PubChem CID 10906747) has the molecular formula C25H22FNO5S and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
PubChem CID10906747
Molecular FormulaC25H22FNO5S
Molecular Weight467.52 g/mol
Exact Mass467.12
IUPAC Namemethyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1NC(=S)O[C@@H]1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1F
InChIInChI=1S/C25H22FNO5S/c1-29-24(28)21-22(32-25(33)27-21)18-12-13-19(30-14-16-8-4-2-5-9-16)23(20(18)26)31-15-17-10-6-3-7-11-17/h2-13,21-22H,14-15H2,1H3,(H,27,33)/t21-,22+/m0/s1
InChIKeySUKOOYJSJVANMT-FCHUYYIVSA-N
XLogP4.47
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 11093301
(4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 10897373
methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834
(3-fluoro-2-phenylmethoxyphenyl) acetate
CID 10491566
3-fluoro-N-methoxy-N-methyl-4,5-bis(phenylmethoxy)benzamide
CID 118460227
methyl (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500288
N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide
CID 142494026
3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate
CID 11734468
methyl 2,6-difluoro-3-methoxy-4,5-bis(phenylmethoxy)benzoate
CID 166479578
bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium
CID 23031244
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
methyl 1-[2-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51153897

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (CID 10906747) is methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is COC(=O)[C@H]1NC(=S)O[C@@H]1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1F.
What is the InChIKey of methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The InChIKey is SUKOOYJSJVANMT-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H22FNO5S/c1-29-24(28)21-22(32-25(33)27-21)18-12-13-19(30-14-16-8-4-2-5-9-16)23(20(18)26)31-15-17-10-6-3-7-11-17/h2-13,21-22H,14-15H2,1H3,(H,27,33)/t21-,22+/m0/s1.
What are the key properties of methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 10906747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).