methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate

C17H21NO4S — CID 69357814

IUPACmethyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
SMILESCOC(=O)c1cc(C2C=CCC2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C17H21NO4S/c1-22-17(19)15-10-14(13-6-2-3-7-13)11-16(12-15)18-8-4-5-9-23(18,20)21/h2,6,10-13H,3-5,7-9H2,1H3
InChIKeyGLYQNCGZIMIPIB-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.84
Rot. Bonds3

About methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate

methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate (PubChem CID 69357814) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
PubChem CID69357814
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namemethyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
SMILESCOC(=O)c1cc(C2C=CCC2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C17H21NO4S/c1-22-17(19)15-10-14(13-6-2-3-7-13)11-16(12-15)18-8-4-5-9-23(18,20)21/h2,6,10-13H,3-5,7-9H2,1H3
InChIKeyGLYQNCGZIMIPIB-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyclopent-3-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69358817
5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
CID 116814423
methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
CID 69358968
3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid
CID 112750124
methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69357337
methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
CID 69358069
tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate
CID 154077112
methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate
CID 69357771
methyl 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxylate
CID 7685654
methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
CID 69357714
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618017
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate?
The IUPAC name of methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate (CID 69357814) is methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate.
What is the SMILES notation for methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate?
The canonical SMILES for methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate is COC(=O)c1cc(C2C=CCC2)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate?
The InChIKey is GLYQNCGZIMIPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-22-17(19)15-10-14(13-6-2-3-7-13)11-16(12-15)18-8-4-5-9-23(18,20)21/h2,6,10-13H,3-5,7-9H2,1H3.
What are the key properties of methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate?
methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate has a molecular weight of 335.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate is sourced from PubChem (CID 69357814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).