2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid

C12H14N2O2S — CID 79022382

IUPAC2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESCCc1nc2sc3c(n2c1C(=O)O)CCCC3
InChIInChI=1S/C12H14N2O2S/c1-2-7-10(11(15)16)14-8-5-3-4-6-9(8)17-12(14)13-7/h2-6H2,1H3,(H,15,16)
InChIKeyKVITTWHYIWTDFI-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.54
Rot. Bonds2

About 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid

2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (PubChem CID 79022382) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
PubChem CID79022382
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESCCc1nc2sc3c(n2c1C(=O)O)CCCC3
InChIInChI=1S/C12H14N2O2S/c1-2-7-10(11(15)16)14-8-5-3-4-6-9(8)17-12(14)13-7/h2-6H2,1H3,(H,15,16)
InChIKeyKVITTWHYIWTDFI-UHFFFAOYSA-N
XLogP2.54
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The IUPAC name of 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (CID 79022382) is 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The canonical SMILES for 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is CCc1nc2sc3c(n2c1C(=O)O)CCCC3.
What is the InChIKey of 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The InChIKey is KVITTWHYIWTDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-7-10(11(15)16)14-8-5-3-4-6-9(8)17-12(14)13-7/h2-6H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is sourced from PubChem (CID 79022382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).