3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one

C21H21NO4S — CID 102511997

IUPAC3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(C)c2c1S[C@@H](c1ccccc1)[C@H](C(=O)N1CCOC1=O)[C@H]2O
InChIInChI=1S/C21H21NO4S/c1-12-8-9-13(2)18-15(12)17(23)16(20(24)22-10-11-26-21(22)25)19(27-18)14-6-4-3-5-7-14/h3-9,16-17,19,23H,10-11H2,1-2H3/t16-,17+,19+/m1/s1
InChIKeyZRIOTOQDINEMBQ-AOIWGVFYSA-N
MW383.47 g/mol
LogP3.78
Rot. Bonds2

About 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one

3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 102511997) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID102511997
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(C)c2c1S[C@@H](c1ccccc1)[C@H](C(=O)N1CCOC1=O)[C@H]2O
InChIInChI=1S/C21H21NO4S/c1-12-8-9-13(2)18-15(12)17(23)16(20(24)22-10-11-26-21(22)25)19(27-18)14-6-4-3-5-7-14/h3-9,16-17,19,23H,10-11H2,1-2H3/t16-,17+,19+/m1/s1
InChIKeyZRIOTOQDINEMBQ-AOIWGVFYSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R,3S,4R)-4-hydroxy-2-thiophen-3-yl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 16043688
3-[(2R,3S,4R)-4-hydroxy-5,7-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 16043690
3-[(2R,3S,4R)-4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511990
3-[(2R,3S,4R)-4-hydroxy-6-methyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511995
3-[(2R,3S,4R)-6-chloro-4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511996
3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one
CID 102511998
3-[(2R,3S,4R)-2-(2-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102512000
3-[(2R,3S,4R)-2-(4-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 16043686
3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511999
3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102512002
3-[(2R,3S,4R)-4-hydroxy-2-naphthalen-1-yl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102512003

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one (CID 102511997) is 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one is Cc1ccc(C)c2c1S[C@@H](c1ccccc1)[C@H](C(=O)N1CCOC1=O)[C@H]2O.
What is the InChIKey of 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is ZRIOTOQDINEMBQ-AOIWGVFYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-12-8-9-13(2)18-15(12)17(23)16(20(24)22-10-11-26-21(22)25)19(27-18)14-6-4-3-5-7-14/h3-9,16-17,19,23H,10-11H2,1-2H3/t16-,17+,19+/m1/s1.
What are the key properties of 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 383.47 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102511997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).