[(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate

C29H31NO6S2 — CID 101224545

IUPAC[(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
SMILESCC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C29H31NO6S2/c1-18(2)22-17-38-29(37)30(22)26(31)19(3)23-14-15-24(36-28(33)21-12-8-5-9-13-21)25(35-23)16-34-27(32)20-10-6-4-7-11-20/h4-15,18-19,22-25H,16-17H2,1-3H3/t19-,22-,23+,24+,25+/m0/s1
InChIKeyPRSWSOZCBHRIFE-GFKHSOBKSA-N
MW553.70 g/mol
LogP4.91
Rot. Bonds8

About [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate

[(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate (PubChem CID 101224545) has the molecular formula C29H31NO6S2 and a molecular weight of 553.70 g/mol. Its IUPAC name is [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
PubChem CID101224545
Molecular FormulaC29H31NO6S2
Molecular Weight553.70 g/mol
Exact Mass553.16
IUPAC Name[(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
SMILESCC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C29H31NO6S2/c1-18(2)22-17-38-29(37)30(22)26(31)19(3)23-14-15-24(36-28(33)21-12-8-5-9-13-21)25(35-23)16-34-27(32)20-10-6-4-7-11-20/h4-15,18-19,22-25H,16-17H2,1-3H3/t19-,22-,23+,24+,25+/m0/s1
InChIKeyPRSWSOZCBHRIFE-GFKHSOBKSA-N
XLogP4.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate with MolForge

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Related Compounds

(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)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
(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
[(3aS,4S,7R,7aR)-7-benzoyloxy-2-methyl-3-oxo-1-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-4-yl] benzoate
CID 145996566
[(E)-7-oxo-7-(2-sulfanylidene-1,3-thiazolidin-3-yl)hept-4-enyl] benzoate
CID 176436911
[(E,6R)-7-oxo-6-[(2S)-oxolan-2-yl]-7-(2-sulfanylidene-1,3-thiazolidin-3-yl)hept-4-enyl] benzoate
CID 176436912
ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate
CID 90938552
ethyl (4S,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate
CID 91013530
1-[3-(Benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate
CID 118894999
1-[3-(Benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane
CID 144734161
ethyl (E,4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate
CID 149163381
ethyl (E,4S,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate
CID 149163382

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate (CID 101224545) is [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate is CC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The InChIKey is PRSWSOZCBHRIFE-GFKHSOBKSA-N. The full InChI is InChI=1S/C29H31NO6S2/c1-18(2)22-17-38-29(37)30(22)26(31)19(3)23-14-15-24(36-28(33)21-12-8-5-9-13-21)25(35-23)16-34-27(32)20-10-6-4-7-11-20/h4-15,18-19,22-25H,16-17H2,1-3H3/t19-,22-,23+,24+,25+/m0/s1.
What are the key properties of [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
[(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate has a molecular weight of 553.70 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate is sourced from PubChem (CID 101224545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).