ethyl 3H-1,2-benzothiazole-2-carboxylate

C10H11NO2S — CID 90830724

IUPACethyl 3H-1,2-benzothiazole-2-carboxylate
SMILESCCOC(=O)N1Cc2ccccc2S1
InChIInChI=1S/C10H11NO2S/c1-2-13-10(12)11-7-8-5-3-4-6-9(8)14-11/h3-6H,2,7H2,1H3
InChIKeyVLTCOGYILSJCEB-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.67
Rot. Bonds1

About ethyl 3H-1,2-benzothiazole-2-carboxylate

ethyl 3H-1,2-benzothiazole-2-carboxylate (PubChem CID 90830724) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is ethyl 3H-1,2-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3H-1,2-benzothiazole-2-carboxylate
PubChem CID90830724
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Nameethyl 3H-1,2-benzothiazole-2-carboxylate
SMILESCCOC(=O)N1Cc2ccccc2S1
InChIInChI=1S/C10H11NO2S/c1-2-13-10(12)11-7-8-5-3-4-6-9(8)14-11/h3-6H,2,7H2,1H3
InChIKeyVLTCOGYILSJCEB-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3H-1,2-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 3H-1,2-benzothiazole-2-carboxylate (CID 90830724) is ethyl 3H-1,2-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 3H-1,2-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 3H-1,2-benzothiazole-2-carboxylate is CCOC(=O)N1Cc2ccccc2S1.
What is the InChIKey of ethyl 3H-1,2-benzothiazole-2-carboxylate?
The InChIKey is VLTCOGYILSJCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-2-13-10(12)11-7-8-5-3-4-6-9(8)14-11/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3H-1,2-benzothiazole-2-carboxylate?
ethyl 3H-1,2-benzothiazole-2-carboxylate has a molecular weight of 209.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3H-1,2-benzothiazole-2-carboxylate is sourced from PubChem (CID 90830724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).