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

C15H11NO5S — CID 650680

IUPACmethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C15H11NO5S/c1-21-15(18)10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)22(16,19)20/h2-9H,1H3
InChIKeyFXPINHWEUHGXAI-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.82
Rot. Bonds2

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

methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate (PubChem CID 650680) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
PubChem CID650680
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Namemethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C15H11NO5S/c1-21-15(18)10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)22(16,19)20/h2-9H,1H3
InChIKeyFXPINHWEUHGXAI-UHFFFAOYSA-N
XLogP1.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N[(4MeOCO)Ph]benzoisothiazolone
CID 13346521
2-(4-Methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 1091413
Bis[4-acetamido-2-carbomethoxyphenyl]sulfone
CID 284815
Ethyl 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)benzoate
CID 2467794
Methyl 4-[(3-sulfamoylphenyl)carbamoyl]benzoate
CID 24854952
Methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate
CID 25067463
3-(3-Oxo-1,2-benzothiazol-2-yl)benzoic acid
CID 25181200
Methyl 3-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]benzoate
CID 733222
methyl 4-(2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamido)benzoate
CID 1084167
methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]amino}-4-methylbenzoate
CID 1085631
Methyl 3-(4-acetamidobenzenesulfonamido)-4-methylbenzoate
CID 1313100
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The IUPAC name of methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate (CID 650680) is methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate is COC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The InChIKey is FXPINHWEUHGXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-21-15(18)10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)22(16,19)20/h2-9H,1H3.
What are the key properties of methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate has a molecular weight of 317.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 650680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).