2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid

C25H30N2O3S — CID 123398400

IUPAC2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIInChI=1S/C25H30N2O3S/c28-24(29)21-11-4-3-9-20(21)10-7-8-19-12-13-22-23(18-19)31-25(30)27(22)17-16-26-14-5-1-2-6-15-26/h3-4,9,11-13,18H,1-2,5-8,10,14-17H2,(H,28,29)
InChIKeyLKLROKXVFWDITH-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.81
Rot. Bonds8

About 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid

2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid (PubChem CID 123398400) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
PubChem CID123398400
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIInChI=1S/C25H30N2O3S/c28-24(29)21-11-4-3-9-20(21)10-7-8-19-12-13-22-23(18-19)31-25(30)27(22)17-16-26-14-5-1-2-6-15-26/h3-4,9,11-13,18H,1-2,5-8,10,14-17H2,(H,28,29)
InChIKeyLKLROKXVFWDITH-UHFFFAOYSA-N
XLogP4.81
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid with MolForge

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Related Compounds

3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
CID 59630065
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride
CID 25196536
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride
CID 171827386
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride
CID 171827451
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
CID 71818438

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid?
The IUPAC name of 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid (CID 123398400) is 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid is O=C(O)c1ccccc1CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1.
What is the InChIKey of 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid?
The InChIKey is LKLROKXVFWDITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c28-24(29)21-11-4-3-9-20(21)10-7-8-19-12-13-22-23(18-19)31-25(30)27(22)17-16-26-14-5-1-2-6-15-26/h3-4,9,11-13,18H,1-2,5-8,10,14-17H2,(H,28,29).
What are the key properties of 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid?
2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid has a molecular weight of 438.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid is sourced from PubChem (CID 123398400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).