3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one

C20H19NO4S — CID 102512002

IUPAC3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCc1cccc([C@@H]2Sc3ccccc3[C@H](O)[C@H]2C(=O)N2CCOC2=O)c1
InChIInChI=1S/C20H19NO4S/c1-12-5-4-6-13(11-12)18-16(19(23)21-9-10-25-20(21)24)17(22)14-7-2-3-8-15(14)26-18/h2-8,11,16-18,22H,9-10H2,1H3/t16-,17+,18+/m1/s1
InChIKeyAIBNJDHANMDEMA-SQNIBIBYSA-N
MW369.44 g/mol
LogP3.47
Rot. Bonds2

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

3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 102512002) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID102512002
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCc1cccc([C@@H]2Sc3ccccc3[C@H](O)[C@H]2C(=O)N2CCOC2=O)c1
InChIInChI=1S/C20H19NO4S/c1-12-5-4-6-13(11-12)18-16(19(23)21-9-10-25-20(21)24)17(22)14-7-2-3-8-15(14)26-18/h2-8,11,16-18,22H,9-10H2,1H3/t16-,17+,18+/m1/s1
InChIKeyAIBNJDHANMDEMA-SQNIBIBYSA-N
XLogP3.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.47
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)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102512001
(3aS,9R,9aS)-2-benzyl-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260072
(+)-4-Benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-oxazolidin-2-one
CID 18790118
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133113
(2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
CID 11792540

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one (CID 102512002) is 3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one is Cc1cccc([C@@H]2Sc3ccccc3[C@H](O)[C@H]2C(=O)N2CCOC2=O)c1.
What is the InChIKey of 3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is AIBNJDHANMDEMA-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-12-5-4-6-13(11-12)18-16(19(23)21-9-10-25-20(21)24)17(22)14-7-2-3-8-15(14)26-18/h2-8,11,16-18,22H,9-10H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of 3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 369.44 g/mol, XLogP of 3.47, 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-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102512002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).