methyl 7-methyl-1,2-benzothiazole-4-carboxylate

C10H9NO2S — CID 130064177

IUPACmethyl 7-methyl-1,2-benzothiazole-4-carboxylate
SMILESCOC(=O)c1ccc(C)c2sncc12
InChIInChI=1S/C10H9NO2S/c1-6-3-4-7(10(12)13-2)8-5-11-14-9(6)8/h3-5H,1-2H3
InChIKeyRVSXREQCXFYLCS-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.39
Rot. Bonds1

About methyl 7-methyl-1,2-benzothiazole-4-carboxylate

methyl 7-methyl-1,2-benzothiazole-4-carboxylate (PubChem CID 130064177) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 7-methyl-1,2-benzothiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1,2-benzothiazole-4-carboxylate
PubChem CID130064177
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl 7-methyl-1,2-benzothiazole-4-carboxylate
SMILESCOC(=O)c1ccc(C)c2sncc12
InChIInChI=1S/C10H9NO2S/c1-6-3-4-7(10(12)13-2)8-5-11-14-9(6)8/h3-5H,1-2H3
InChIKeyRVSXREQCXFYLCS-UHFFFAOYSA-N
XLogP2.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 8-methylisoquinoline-5-carboxylate
CID 82574567
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
methyl 1,4-dimethylindazole-7-carboxylate
CID 58524149
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 2-methoxy-8-methylquinoline-5-carboxylate
CID 86241626
methyl 4-amino-3-methylthieno[3,2-c]pyridine-7-carboxylate
CID 135393998
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 119084145
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 3-chloro-2-ethoxy-4-methylbenzoate
CID 164896159
methyl 4-methylpyridine-3-carboxylate
CID 10877301

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1,2-benzothiazole-4-carboxylate?
The IUPAC name of methyl 7-methyl-1,2-benzothiazole-4-carboxylate (CID 130064177) is methyl 7-methyl-1,2-benzothiazole-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-1,2-benzothiazole-4-carboxylate?
The canonical SMILES for methyl 7-methyl-1,2-benzothiazole-4-carboxylate is COC(=O)c1ccc(C)c2sncc12.
What is the InChIKey of methyl 7-methyl-1,2-benzothiazole-4-carboxylate?
The InChIKey is RVSXREQCXFYLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-3-4-7(10(12)13-2)8-5-11-14-9(6)8/h3-5H,1-2H3.
What are the key properties of methyl 7-methyl-1,2-benzothiazole-4-carboxylate?
methyl 7-methyl-1,2-benzothiazole-4-carboxylate has a molecular weight of 207.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1,2-benzothiazole-4-carboxylate is sourced from PubChem (CID 130064177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).