ethyl 1,3-benzothiazole-2-carboxylate

C10H9NO2S — CID 640708

IUPACethyl 1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3
InChIKeyVLQLCEXNNGQELL-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.47
Rot. Bonds2

About ethyl 1,3-benzothiazole-2-carboxylate

ethyl 1,3-benzothiazole-2-carboxylate (PubChem CID 640708) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is ethyl 1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-benzothiazole-2-carboxylate
PubChem CID640708
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Nameethyl 1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3
InChIKeyVLQLCEXNNGQELL-UHFFFAOYSA-N
XLogP2.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 1,3-benzothiazole-2-carboxylate (CID 640708) is ethyl 1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2ccccc2s1.
What is the InChIKey of ethyl 1,3-benzothiazole-2-carboxylate?
The InChIKey is VLQLCEXNNGQELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 1,3-benzothiazole-2-carboxylate?
ethyl 1,3-benzothiazole-2-carboxylate has a molecular weight of 207.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 640708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).