methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate

C13H9NO4S — CID 151107868

IUPACmethyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)c2cc3ccccc3cc21
InChIInChI=1S/C13H9NO4S/c1-18-13(15)12-10-6-8-4-2-3-5-9(8)7-11(10)19(16,17)14-12/h2-7H,1H3
InChIKeyMPMIGGYVGKPZCX-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.50
Rot. Bonds1

About methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate

methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate (PubChem CID 151107868) has the molecular formula C13H9NO4S and a molecular weight of 275.29 g/mol. Its IUPAC name is methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate
PubChem CID151107868
Molecular FormulaC13H9NO4S
Molecular Weight275.29 g/mol
Exact Mass275.03
IUPAC Namemethyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)c2cc3ccccc3cc21
InChIInChI=1S/C13H9NO4S/c1-18-13(15)12-10-6-8-4-2-3-5-9(8)7-11(10)19(16,17)14-12/h2-7H,1H3
InChIKeyMPMIGGYVGKPZCX-UHFFFAOYSA-N
XLogP1.50
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate?
The IUPAC name of methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate (CID 151107868) is methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate is COC(=O)C1=NS(=O)(=O)c2cc3ccccc3cc21.
What is the InChIKey of methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate?
The InChIKey is MPMIGGYVGKPZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S/c1-18-13(15)12-10-6-8-4-2-3-5-9(8)7-11(10)19(16,17)14-12/h2-7H,1H3.
What are the key properties of methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate?
methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate has a molecular weight of 275.29 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate is sourced from PubChem (CID 151107868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).