methyl 1,3-benzothiazole-2-carboxylate

C9H7NO2S — CID 902252

IUPACmethyl 1,3-benzothiazole-2-carboxylate
SMILESCOC(=O)c1nc2ccccc2s1
InChIInChI=1S/C9H7NO2S/c1-12-9(11)8-10-6-4-2-3-5-7(6)13-8/h2-5H,1H3
InChIKeyNGYIWFTZUHRKSF-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.08
Rot. Bonds1

About methyl 1,3-benzothiazole-2-carboxylate

methyl 1,3-benzothiazole-2-carboxylate (PubChem CID 902252) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is methyl 1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-benzothiazole-2-carboxylate
PubChem CID902252
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Namemethyl 1,3-benzothiazole-2-carboxylate
SMILESCOC(=O)c1nc2ccccc2s1
InChIInChI=1S/C9H7NO2S/c1-12-9(11)8-10-6-4-2-3-5-7(6)13-8/h2-5H,1H3
InChIKeyNGYIWFTZUHRKSF-UHFFFAOYSA-N
XLogP2.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-benzothiazole-2-carboxylate?
The IUPAC name of methyl 1,3-benzothiazole-2-carboxylate (CID 902252) is methyl 1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for methyl 1,3-benzothiazole-2-carboxylate?
The canonical SMILES for methyl 1,3-benzothiazole-2-carboxylate is COC(=O)c1nc2ccccc2s1.
What is the InChIKey of methyl 1,3-benzothiazole-2-carboxylate?
The InChIKey is NGYIWFTZUHRKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-12-9(11)8-10-6-4-2-3-5-7(6)13-8/h2-5H,1H3.
What are the key properties of methyl 1,3-benzothiazole-2-carboxylate?
methyl 1,3-benzothiazole-2-carboxylate has a molecular weight of 193.23 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 902252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).