prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

C11H9NO5S — CID 134239638

IUPACprop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESC=CCOC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H9NO5S/c1-2-7-17-11(14)12-10(13)8-5-3-4-6-9(8)18(12,15)16/h2-6H,1,7H2
InChIKeyDGVLAWDTCDGCDG-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.15
Rot. Bonds2

About prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (PubChem CID 134239638) has the molecular formula C11H9NO5S and a molecular weight of 267.26 g/mol. Its IUPAC name is prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
PubChem CID134239638
Molecular FormulaC11H9NO5S
Molecular Weight267.26 g/mol
Exact Mass267.02
IUPAC Nameprop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESC=CCOC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H9NO5S/c1-2-7-17-11(14)12-10(13)8-5-3-4-6-9(8)18(12,15)16/h2-6H,1,7H2
InChIKeyDGVLAWDTCDGCDG-UHFFFAOYSA-N
XLogP1.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
CID 68655253
(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239796
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 67684629
8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride
CID 11739822
2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 175283369
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
CID 2374488
2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 70586777
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 176734553
N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
CID 139811353

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The IUPAC name of prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (CID 134239638) is prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.
What is the SMILES notation for prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The canonical SMILES for prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is C=CCOC(=O)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The InChIKey is DGVLAWDTCDGCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5S/c1-2-7-17-11(14)12-10(13)8-5-3-4-6-9(8)18(12,15)16/h2-6H,1,7H2.
What are the key properties of prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate has a molecular weight of 267.26 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is sourced from PubChem (CID 134239638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).