2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid

C19H15N3O4S — CID 11617852

IUPAC2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1cn2c(n1)sc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H15N3O4S/c23-12-6-7-15-16(9-12)27-19-20-11(10-22(15)19)5-8-17(24)21-14-4-2-1-3-13(14)18(25)26/h1-4,6-7,9-10,23H,5,8H2,(H,21,24)(H,25,26)
InChIKeyVAFOLZBSCNLCQB-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.52
Rot. Bonds5

About 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid

2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid (PubChem CID 11617852) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid
PubChem CID11617852
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1cn2c(n1)sc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H15N3O4S/c23-12-6-7-15-16(9-12)27-19-20-11(10-22(15)19)5-8-17(24)21-14-4-2-1-3-13(14)18(25)26/h1-4,6-7,9-10,23H,5,8H2,(H,21,24)(H,25,26)
InChIKeyVAFOLZBSCNLCQB-UHFFFAOYSA-N
XLogP3.52
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
CID 15986931
N-(cyclohexen-1-yl)-3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanamide
CID 69087387
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
2-(3-pyridin-2-ylpropanoylamino)benzoic acid
CID 110468304
2-[3-(7-hydroxy-4,5-dihydropyrazolo[1,5-a]quinolin-3-yl)propanoylamino]benzoic acid
CID 11494579
2-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272931
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
2-[3-(3-aminophenyl)propanoylamino]benzoic acid
CID 115341270
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
2-(3-pyrazol-1-ylpropanoylamino)benzoic acid
CID 28788711
2-(5-chloropentanoylamino)benzoic acid
CID 61251047

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid (CID 11617852) is 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid is O=C(CCc1cn2c(n1)sc1cc(O)ccc12)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid?
The InChIKey is VAFOLZBSCNLCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c23-12-6-7-15-16(9-12)27-19-20-11(10-22(15)19)5-8-17(24)21-14-4-2-1-3-13(14)18(25)26/h1-4,6-7,9-10,23H,5,8H2,(H,21,24)(H,25,26).
What are the key properties of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid?
2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid has a molecular weight of 381.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 11617852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).