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

C26H24ClNO4S — CID 53390604

IUPAC2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)CCn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIInChI=1S/C26H24ClNO4S/c1-16(2)10-11-28-25(29)21-8-7-20(14-24(21)33-28)32-15-17-4-3-5-18(12-17)19-6-9-23(27)22(13-19)26(30)31/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,30,31)
InChIKeyJUSYYLGFTXAHLX-UHFFFAOYSA-N
MW482.00 g/mol
LogP6.71
Rot. Bonds8

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

2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 53390604) has the molecular formula C26H24ClNO4S and a molecular weight of 482.00 g/mol. Its IUPAC name is 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
PubChem CID53390604
Molecular FormulaC26H24ClNO4S
Molecular Weight482.00 g/mol
Exact Mass481.11
IUPAC Name2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)CCn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIInChI=1S/C26H24ClNO4S/c1-16(2)10-11-28-25(29)21-8-7-20(14-24(21)33-28)32-15-17-4-3-5-18(12-17)19-6-9-23(27)22(13-19)26(30)31/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,30,31)
InChIKeyJUSYYLGFTXAHLX-UHFFFAOYSA-N
XLogP6.71
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-Chloro-5-(3-{[(2-cyclopentyl-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)oxy]methyl}phenyl)benzoic acid
CID 46182736
4-Chloro-3'-((2-cyclopentyl-1-oxoisoindolin-5-yloxy)-methyl)biphenyl-3-carboxylic acid
CID 46182745
4-Chloro-3''-((2-isopropyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993963
4-Chloro-3''-((2-(cyclopropylmethyl)-1-oxoisoindolin-5-yloxy)-methyl)biphenyl-3-carboxylic Acid
CID 50993964
4-Chloro-3''-((2-cyclobutyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993965
4-Chloro-3''-((2-isobutyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993966
4-Chloro-3''-((2-cyclopropyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993967
4-Chloro-3''-((2-cyclohexyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50994049
4-Chloro-3''-((2-isopentyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50994051
4-chloro-3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
CID 53390517
2-Chloro-5-[3-[[2-(2-methylpropyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
CID 53390605
2-Chloro-5-[3-[(2-cyclobutyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
CID 53390675

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid (CID 53390604) is 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid is CC(C)CCn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O.
What is the InChIKey of 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is JUSYYLGFTXAHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4S/c1-16(2)10-11-28-25(29)21-8-7-20(14-24(21)33-28)32-15-17-4-3-5-18(12-17)19-6-9-23(27)22(13-19)26(30)31/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,30,31).
What are the key properties of 2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[2-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 482.00 g/mol, XLogP of 6.71, 8 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-(3-methylbutyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 53390604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).