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

C25H22ClNO4S — CID 53390605

IUPAC2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)Cn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIInChI=1S/C25H22ClNO4S/c1-15(2)13-27-24(28)20-8-7-19(12-23(20)32-27)31-14-16-4-3-5-17(10-16)18-6-9-22(26)21(11-18)25(29)30/h3-12,15H,13-14H2,1-2H3,(H,29,30)
InChIKeyFTYLVJNMIZIOOL-UHFFFAOYSA-N
MW467.97 g/mol
LogP6.32
Rot. Bonds7

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

2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 53390605) has the molecular formula C25H22ClNO4S and a molecular weight of 467.97 g/mol. Its IUPAC name is 2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
PubChem CID53390605
Molecular FormulaC25H22ClNO4S
Molecular Weight467.97 g/mol
Exact Mass467.10
IUPAC Name2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)Cn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIInChI=1S/C25H22ClNO4S/c1-15(2)13-27-24(28)20-8-7-19(12-23(20)32-27)31-14-16-4-3-5-17(10-16)18-6-9-22(26)21(11-18)25(29)30/h3-12,15H,13-14H2,1-2H3,(H,29,30)
InChIKeyFTYLVJNMIZIOOL-UHFFFAOYSA-N
XLogP6.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 56.32
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-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid (CID 53390605) is 2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid is CC(C)Cn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O.
What is the InChIKey of 2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is FTYLVJNMIZIOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4S/c1-15(2)13-27-24(28)20-8-7-19(12-23(20)32-27)31-14-16-4-3-5-17(10-16)18-6-9-22(26)21(11-18)25(29)30/h3-12,15H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 467.97 g/mol, XLogP of 6.32, 7 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-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 53390605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).