(4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C16H19NO4S — CID 102346179

IUPAC(4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H]2S[C@H]2C(=O)N2C(=O)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C16H19NO4S/c1-9(2)12-8-21-16(19)17(12)15(18)14-13(22-14)10-4-6-11(20-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyPMCLZSMUPOKJIN-HZSPNIEDSA-N
MW321.40 g/mol
LogP2.86
Rot. Bonds4

About (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102346179) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102346179
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H]2S[C@H]2C(=O)N2C(=O)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C16H19NO4S/c1-9(2)12-8-21-16(19)17(12)15(18)14-13(22-14)10-4-6-11(20-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyPMCLZSMUPOKJIN-HZSPNIEDSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

S-[3-(4-methoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 9801420
N-[2-[4-[(2,4-Dioxo-5-thiazolidinyl)methyl]phenoxy]ethyl]-N-methyl-1,2-dithiolane-3-pentanamide
CID 9804695
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methyl-6,8-bis(sulfanyl)octanamide
CID 9912595
S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] ethanethioate
CID 9807742
Disodium;4-[3-(3-carboxylatopropanoylsulfanyl)-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate
CID 11520488
S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride
CID 11534535
Sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate
CID 23666189
Sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate
CID 23672286
ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 15296803
3-Thiazolidineacetic acid, 5-[(4-methoxyphenyl)methyl]-2,4-dioxo-
CID 86087898
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]decanamide
CID 10093613
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methyldecanamide
CID 10433070

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102346179) is (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is COc1ccc([C@@H]2S[C@H]2C(=O)N2C(=O)OC[C@@H]2C(C)C)cc1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PMCLZSMUPOKJIN-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-9(2)12-8-21-16(19)17(12)15(18)14-13(22-14)10-4-6-11(20-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 321.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-(4-methoxyphenyl)thiirane-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102346179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).