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

C19H16ClNO4S — CID 102511999

IUPAC3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@@H]1[C@@H](O)c2ccccc2S[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H16ClNO4S/c20-12-5-3-4-11(10-12)17-15(18(23)21-8-9-25-19(21)24)16(22)13-6-1-2-7-14(13)26-17/h1-7,10,15-17,22H,8-9H2/t15-,16+,17+/m1/s1
InChIKeyCFGLVMWRGCICJU-IKGGRYGDSA-N
MW389.86 g/mol
LogP3.82
Rot. Bonds2

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

3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 102511999) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is 3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID102511999
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Name3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@@H]1[C@@H](O)c2ccccc2S[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H16ClNO4S/c20-12-5-3-4-11(10-12)17-15(18(23)21-8-9-25-19(21)24)16(22)13-6-1-2-7-14(13)26-17/h1-7,10,15-17,22H,8-9H2/t15-,16+,17+/m1/s1
InChIKeyCFGLVMWRGCICJU-IKGGRYGDSA-N
XLogP3.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.82
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
(4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 24992299
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
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)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one (CID 102511999) is 3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one is O=C1OCCN1C(=O)[C@@H]1[C@@H](O)c2ccccc2S[C@H]1c1cccc(Cl)c1.
What is the InChIKey of 3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is CFGLVMWRGCICJU-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c20-12-5-3-4-11(10-12)17-15(18(23)21-8-9-25-19(21)24)16(22)13-6-1-2-7-14(13)26-17/h1-7,10,15-17,22H,8-9H2/t15-,16+,17+/m1/s1.
What are the key properties of 3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one?
3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 389.86 g/mol, XLogP of 3.82, 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)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102511999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).