methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate

C16H13NO5S — CID 802617

IUPACmethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13NO5S/c1-22-16(19)12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)23(17,20)21/h2-9H,10H2,1H3
InChIKeyOHEACIPGVRWTCE-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.82
Rot. Bonds3

About methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate

methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate (PubChem CID 802617) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
PubChem CID802617
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Namemethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13NO5S/c1-22-16(19)12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)23(17,20)21/h2-9H,10H2,1H3
InChIKeyOHEACIPGVRWTCE-UHFFFAOYSA-N
XLogP1.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate (CID 802617) is methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The InChIKey is OHEACIPGVRWTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-22-16(19)12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)23(17,20)21/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate has a molecular weight of 331.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate is sourced from PubChem (CID 802617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).