3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile

C12H10N2O2S — CID 177341548

IUPAC3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile
SMILESCCOc1ccc2sc(C(=O)CC#N)nc2c1
InChIInChI=1S/C12H10N2O2S/c1-2-16-8-3-4-11-9(7-8)14-12(17-11)10(15)5-6-13/h3-4,7H,2,5H2,1H3
InChIKeyDJGLVCYNIXXZNU-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.79
Rot. Bonds4

About 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile

3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile (PubChem CID 177341548) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile
PubChem CID177341548
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile
SMILESCCOc1ccc2sc(C(=O)CC#N)nc2c1
InChIInChI=1S/C12H10N2O2S/c1-2-16-8-3-4-11-9(7-8)14-12(17-11)10(15)5-6-13/h3-4,7H,2,5H2,1H3
InChIKeyDJGLVCYNIXXZNU-UHFFFAOYSA-N
XLogP2.79
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide
CID 3630759
ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate
CID 153065522
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate
CID 177166236
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
3-[(5-ethoxy-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide
CID 46237012
N-[2-(4-ethoxyphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 69472776
5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 23848672
(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124857506
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
ethyl 6-[2-(diethylamino)-2-oxoethoxy]-1,3-benzothiazole-2-carboxylate
CID 141486544

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile (CID 177341548) is 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile is CCOc1ccc2sc(C(=O)CC#N)nc2c1.
What is the InChIKey of 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is DJGLVCYNIXXZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-16-8-3-4-11-9(7-8)14-12(17-11)10(15)5-6-13/h3-4,7H,2,5H2,1H3.
What are the key properties of 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile?
3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 246.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 177341548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).