methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate

C16H21NO6S2 — CID 11246192

IUPACmethyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C=C\CS1(=O)=O
InChIInChI=1S/C16H21NO6S2/c1-13-5-7-14(8-6-13)25(21,22)17-9-3-4-10-24(19,20)15(12-17)11-16(18)23-2/h3-8,15H,9-12H2,1-2H3/b4-3-
InChIKeyVNEZYKZTRGCZOL-ARJAWSKDSA-N
MW387.48 g/mol
LogP0.90
Rot. Bonds4

About methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate

methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate (PubChem CID 11246192) has the molecular formula C16H21NO6S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate
PubChem CID11246192
Molecular FormulaC16H21NO6S2
Molecular Weight387.48 g/mol
Exact Mass387.08
IUPAC Namemethyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C=C\CS1(=O)=O
InChIInChI=1S/C16H21NO6S2/c1-13-5-7-14(8-6-13)25(21,22)17-9-3-4-10-24(19,20)15(12-17)11-16(18)23-2/h3-8,15H,9-12H2,1-2H3/b4-3-
InChIKeyVNEZYKZTRGCZOL-ARJAWSKDSA-N
XLogP0.90
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122678245
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865
methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
CID 135074084
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate?
The IUPAC name of methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate (CID 11246192) is methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate?
The canonical SMILES for methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C=C\CS1(=O)=O.
What is the InChIKey of methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate?
The InChIKey is VNEZYKZTRGCZOL-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H21NO6S2/c1-13-5-7-14(8-6-13)25(21,22)17-9-3-4-10-24(19,20)15(12-17)11-16(18)23-2/h3-8,15H,9-12H2,1-2H3/b4-3-.
What are the key properties of methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate?
methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate is sourced from PubChem (CID 11246192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).