2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid

C25H20ClNO4S — CID 53390675

IUPAC2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCC5)sc4c3)c2)ccc1Cl
InChIInChI=1S/C25H20ClNO4S/c26-22-10-7-17(12-21(22)25(29)30)16-4-1-3-15(11-16)14-31-19-8-9-20-23(13-19)32-27(24(20)28)18-5-2-6-18/h1,3-4,7-13,18H,2,5-6,14H2,(H,29,30)
InChIKeySKQGZCVEAKVCCM-UHFFFAOYSA-N
MW465.96 g/mol
LogP6.39
Rot. Bonds6

About 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 53390675) has the molecular formula C25H20ClNO4S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
PubChem CID53390675
Molecular FormulaC25H20ClNO4S
Molecular Weight465.96 g/mol
Exact Mass465.08
IUPAC Name2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCC5)sc4c3)c2)ccc1Cl
InChIInChI=1S/C25H20ClNO4S/c26-22-10-7-17(12-21(22)25(29)30)16-4-1-3-15(11-16)14-31-19-8-9-20-23(13-19)32-27(24(20)28)18-5-2-6-18/h1,3-4,7-13,18H,2,5-6,14H2,(H,29,30)
InChIKeySKQGZCVEAKVCCM-UHFFFAOYSA-N
XLogP6.39
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (CID 53390675) is 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCC5)sc4c3)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is SKQGZCVEAKVCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4S/c26-22-10-7-17(12-21(22)25(29)30)16-4-1-3-15(11-16)14-31-19-8-9-20-23(13-19)32-27(24(20)28)18-5-2-6-18/h1,3-4,7-13,18H,2,5-6,14H2,(H,29,30).
What are the key properties of 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 465.96 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 53390675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).