[(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

C22H24N2O2S2 — CID 134998206

IUPAC[(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESCCC[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)N1CCSC1=S
InChIInChI=1S/C22H24N2O2S2/c1-2-9-18-19(21(25)23-14-15-28-22(23)27)20(16-10-5-3-6-11-16)24(26-18)17-12-7-4-8-13-17/h3-8,10-13,18-20H,2,9,14-15H2,1H3/t18-,19-,20+/m0/s1
InChIKeyYOPKOIVTKXRIAL-SLFFLAALSA-N
MW412.58 g/mol
LogP4.82
Rot. Bonds5

About [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

[(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (PubChem CID 134998206) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
PubChem CID134998206
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name[(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESCCC[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)N1CCSC1=S
InChIInChI=1S/C22H24N2O2S2/c1-2-9-18-19(21(25)23-14-15-28-22(23)27)20(16-10-5-3-6-11-16)24(26-18)17-12-7-4-8-13-17/h3-8,10-13,18-20H,2,9,14-15H2,1H3/t18-,19-,20+/m0/s1
InChIKeyYOPKOIVTKXRIAL-SLFFLAALSA-N
XLogP4.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (CID 134998206) is [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is CCC[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)N1CCSC1=S.
What is the InChIKey of [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The InChIKey is YOPKOIVTKXRIAL-SLFFLAALSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-2-9-18-19(21(25)23-14-15-28-22(23)27)20(16-10-5-3-6-11-16)24(26-18)17-12-7-4-8-13-17/h3-8,10-13,18-20H,2,9,14-15H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
[(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone has a molecular weight of 412.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 134998206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).