2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid

C19H17N3O2S — CID 66592978

IUPAC2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc2c(c1)sc1nc(-c3ccc(N)cc3)cn12
InChIInChI=1S/C19H17N3O2S/c1-2-14(18(23)24)12-5-8-16-17(9-12)25-19-21-15(10-22(16)19)11-3-6-13(20)7-4-11/h3-10,14H,2,20H2,1H3,(H,23,24)
InChIKeySBRFYHNWVWUXBS-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.38
Rot. Bonds4

About 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid

2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid (PubChem CID 66592978) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid
PubChem CID66592978
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc2c(c1)sc1nc(-c3ccc(N)cc3)cn12
InChIInChI=1S/C19H17N3O2S/c1-2-14(18(23)24)12-5-8-16-17(9-12)25-19-21-15(10-22(16)19)11-3-6-13(20)7-4-11/h3-10,14H,2,20H2,1H3,(H,23,24)
InChIKeySBRFYHNWVWUXBS-UHFFFAOYSA-N
XLogP4.38
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid?
The IUPAC name of 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid (CID 66592978) is 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid is CCC(C(=O)O)c1ccc2c(c1)sc1nc(-c3ccc(N)cc3)cn12.
What is the InChIKey of 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid?
The InChIKey is SBRFYHNWVWUXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-2-14(18(23)24)12-5-8-16-17(9-12)25-19-21-15(10-22(16)19)11-3-6-13(20)7-4-11/h3-10,14H,2,20H2,1H3,(H,23,24).
What are the key properties of 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid?
2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid has a molecular weight of 351.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid is sourced from PubChem (CID 66592978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).