ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate

C12H10N2O2S — CID 5108789

IUPACethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1nsc2ccccc12
InChIInChI=1S/C12H10N2O2S/c1-2-16-12(15)9(7-13)11-8-5-3-4-6-10(8)17-14-11/h3-6,9H,2H2,1H3
InChIKeyRHPCAZXGWDGMAE-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.47
Rot. Bonds3

About ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate

ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate (PubChem CID 5108789) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate
PubChem CID5108789
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Nameethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1nsc2ccccc12
InChIInChI=1S/C12H10N2O2S/c1-2-16-12(15)9(7-13)11-8-5-3-4-6-10(8)17-14-11/h3-6,9H,2H2,1H3
InChIKeyRHPCAZXGWDGMAE-UHFFFAOYSA-N
XLogP2.47
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate (CID 5108789) is ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate is CCOC(=O)C(C#N)c1nsc2ccccc12.
What is the InChIKey of ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate?
The InChIKey is RHPCAZXGWDGMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-16-12(15)9(7-13)11-8-5-3-4-6-10(8)17-14-11/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate?
ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate has a molecular weight of 246.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate is sourced from PubChem (CID 5108789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).