[(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate

C29H28ClNO5S — CID 24992300

IUPAC[(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate
SMILESCS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClNO5S/c1-18-25(20-10-6-4-7-11-20)36-29(34)31(18)28(33)24(27(37-3)22-12-8-5-9-13-22)26(35-19(2)32)21-14-16-23(30)17-15-21/h4-18,24-27H,1-3H3/t18-,24-,25-,26-,27-/m0/s1
InChIKeyBNLFPSAGZBKENN-GGHINQNDSA-N
MW538.07 g/mol
LogP6.77
Rot. Bonds8

About [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate

[(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate (PubChem CID 24992300) has the molecular formula C29H28ClNO5S and a molecular weight of 538.07 g/mol. Its IUPAC name is [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate
PubChem CID24992300
Molecular FormulaC29H28ClNO5S
Molecular Weight538.07 g/mol
Exact Mass537.14
IUPAC Name[(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate
SMILESCS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClNO5S/c1-18-25(20-10-6-4-7-11-20)36-29(34)31(18)28(33)24(27(37-3)22-12-8-5-9-13-22)26(35-19(2)32)21-14-16-23(30)17-15-21/h4-18,24-27H,1-3H3/t18-,24-,25-,26-,27-/m0/s1
InChIKeyBNLFPSAGZBKENN-GGHINQNDSA-N
XLogP6.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate with MolForge

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Related Compounds

(2R,6S,E)-6-(4-chlorobenzyl)-4-methyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 71451242
8-(4-Chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 72967656
(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11743929
(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-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101750834
(-)-(4R,5S)-3-[2(R)-(4-Chlorophenyl)propionyl]-4-methyl-5-phenyloxazolidin-2-one
CID 139070118
(1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 11454047
5-[[4-[2-[5-(3-Chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14279446
(4R,5S)-3-[3-(4-Chlorophenyl)-propionyl]-4-methyl-5-phenyl-oxazolidin-2-one
CID 15162208
3-[3-(4-Chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 22185365
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57181712
(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 58619075

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate?
The IUPAC name of [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate (CID 24992300) is [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate.
What is the SMILES notation for [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate?
The canonical SMILES for [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate is CS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](OC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate?
The InChIKey is BNLFPSAGZBKENN-GGHINQNDSA-N. The full InChI is InChI=1S/C29H28ClNO5S/c1-18-25(20-10-6-4-7-11-20)36-29(34)31(18)28(33)24(27(37-3)22-12-8-5-9-13-22)26(35-19(2)32)21-14-16-23(30)17-15-21/h4-18,24-27H,1-3H3/t18-,24-,25-,26-,27-/m0/s1.
What are the key properties of [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate?
[(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate has a molecular weight of 538.07 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate is sourced from PubChem (CID 24992300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).