methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride

C16H14ClNO3S — CID 10806753

IUPACmethyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride
SMILESCOC(=O)c1ccccc1-[s+]1c2ccccc2c(=O)n1C.[Cl-]
InChIInChI=1S/C16H14NO3S.ClH/c1-17-15(18)11-7-3-5-9-13(11)21(17)14-10-6-4-8-12(14)16(19)20-2;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyCKTQQIBAVJDMNG-UHFFFAOYSA-M
MW335.81 g/mol
LogP0.07
Rot. Bonds2

About methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride

methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride (PubChem CID 10806753) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride
PubChem CID10806753
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Namemethyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride
SMILESCOC(=O)c1ccccc1-[s+]1c2ccccc2c(=O)n1C.[Cl-]
InChIInChI=1S/C16H14NO3S.ClH/c1-17-15(18)11-7-3-5-9-13(11)21(17)14-10-6-4-8-12(14)16(19)20-2;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyCKTQQIBAVJDMNG-UHFFFAOYSA-M
XLogP0.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-({2-[(Methylamino)carbonyl]phenyl}sulfinyl)benzyl acetate
CID 2824945
Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
CID 10338134
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one
CID 2801961
[2-[2-(Methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
CID 2824964
2-Methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione
CID 14908713
Methyl 2-(2-fluorobenzoyl)-3-oxo-1,2-benzothiazole-6-carboxylate
CID 53655482
(3-Oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate
CID 42644475
Methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbenzoate
CID 133814792

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride?
The IUPAC name of methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride (CID 10806753) is methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride.
What is the SMILES notation for methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride?
The canonical SMILES for methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride is COC(=O)c1ccccc1-[s+]1c2ccccc2c(=O)n1C.[Cl-].
What is the InChIKey of methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride?
The InChIKey is CKTQQIBAVJDMNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14NO3S.ClH/c1-17-15(18)11-7-3-5-9-13(11)21(17)14-10-6-4-8-12(14)16(19)20-2;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride?
methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride has a molecular weight of 335.81 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride is sourced from PubChem (CID 10806753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).