4-ethyl-1,3-benzothiazole-2-carbonitrile

C10H8N2S — CID 55264610

IUPAC4-ethyl-1,3-benzothiazole-2-carbonitrile
SMILESCCc1cccc2sc(C#N)nc12
InChIInChI=1S/C10H8N2S/c1-2-7-4-3-5-8-10(7)12-9(6-11)13-8/h3-5H,2H2,1H3
InChIKeyZMWAEKXONDQRML-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.73
Rot. Bonds1

About 4-ethyl-1,3-benzothiazole-2-carbonitrile

4-ethyl-1,3-benzothiazole-2-carbonitrile (PubChem CID 55264610) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-ethyl-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1,3-benzothiazole-2-carbonitrile
PubChem CID55264610
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name4-ethyl-1,3-benzothiazole-2-carbonitrile
SMILESCCc1cccc2sc(C#N)nc12
InChIInChI=1S/C10H8N2S/c1-2-7-4-3-5-8-10(7)12-9(6-11)13-8/h3-5H,2H2,1H3
InChIKeyZMWAEKXONDQRML-UHFFFAOYSA-N
XLogP2.73
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 4-ethyl-1,3-benzothiazole-2-carbonitrile (CID 55264610) is 4-ethyl-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 4-ethyl-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 4-ethyl-1,3-benzothiazole-2-carbonitrile is CCc1cccc2sc(C#N)nc12.
What is the InChIKey of 4-ethyl-1,3-benzothiazole-2-carbonitrile?
The InChIKey is ZMWAEKXONDQRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-2-7-4-3-5-8-10(7)12-9(6-11)13-8/h3-5H,2H2,1H3.
What are the key properties of 4-ethyl-1,3-benzothiazole-2-carbonitrile?
4-ethyl-1,3-benzothiazole-2-carbonitrile has a molecular weight of 188.25 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 55264610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).