4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid

C16H14N2O2S — CID 11508281

IUPAC4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C16H14N2O2S/c19-15(20)11-7-5-10(6-8-11)12-9-18-13-3-1-2-4-14(13)21-16(18)17-12/h5-9H,1-4H2,(H,19,20)
InChIKeyLOBBXQIANXHITO-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.64
Rot. Bonds2

About 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid

4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid (PubChem CID 11508281) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid
PubChem CID11508281
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C16H14N2O2S/c19-15(20)11-7-5-10(6-8-11)12-9-18-13-3-1-2-4-14(13)21-16(18)17-12/h5-9H,1-4H2,(H,19,20)
InChIKeyLOBBXQIANXHITO-UHFFFAOYSA-N
XLogP3.64
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid?
The IUPAC name of 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid (CID 11508281) is 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid is O=C(O)c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid?
The InChIKey is LOBBXQIANXHITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15(20)11-7-5-10(6-8-11)12-9-18-13-3-1-2-4-14(13)21-16(18)17-12/h5-9H,1-4H2,(H,19,20).
What are the key properties of 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid?
4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 11508281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).