2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid

C19H15N3O3S — CID 42625213

IUPAC2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid
SMILESO=C(CCc1cn2c(n1)sc1ccccc12)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H15N3O3S/c23-17(21-14-6-2-1-5-13(14)18(24)25)10-9-12-11-22-15-7-3-4-8-16(15)26-19(22)20-12/h1-8,11H,9-10H2,(H,21,23)(H,24,25)
InChIKeyFRKCVFRGEZCWGJ-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.82
Rot. Bonds5

About 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid

2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid (PubChem CID 42625213) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid
PubChem CID42625213
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid
SMILESO=C(CCc1cn2c(n1)sc1ccccc12)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H15N3O3S/c23-17(21-14-6-2-1-5-13(14)18(24)25)10-9-12-11-22-15-7-3-4-8-16(15)26-19(22)20-12/h1-8,11H,9-10H2,(H,21,23)(H,24,25)
InChIKeyFRKCVFRGEZCWGJ-UHFFFAOYSA-N
XLogP3.82
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid?
The IUPAC name of 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid (CID 42625213) is 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid.
What is the SMILES notation for 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid?
The canonical SMILES for 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid is O=C(CCc1cn2c(n1)sc1ccccc12)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid?
The InChIKey is FRKCVFRGEZCWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-17(21-14-6-2-1-5-13(14)18(24)25)10-9-12-11-22-15-7-3-4-8-16(15)26-19(22)20-12/h1-8,11H,9-10H2,(H,21,23)(H,24,25).
What are the key properties of 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid?
2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid has a molecular weight of 365.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylpropanoylamino)benzoic acid is sourced from PubChem (CID 42625213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).