2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid

C26H22ClNO4S — CID 66799706

IUPAC2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)cc1Cl
InChIInChI=1S/C26H22ClNO4S/c27-23-13-18(8-10-21(23)26(30)31)17-5-3-4-16(12-17)15-32-20-9-11-22-24(14-20)33-28(25(22)29)19-6-1-2-7-19/h3-5,8-14,19H,1-2,6-7,15H2,(H,30,31)
InChIKeyAFTOXQLJBZVFIX-UHFFFAOYSA-N
MW479.99 g/mol
LogP6.78
Rot. Bonds6

About 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid

2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 66799706) has the molecular formula C26H22ClNO4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
PubChem CID66799706
Molecular FormulaC26H22ClNO4S
Molecular Weight479.99 g/mol
Exact Mass479.10
IUPAC Name2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)cc1Cl
InChIInChI=1S/C26H22ClNO4S/c27-23-13-18(8-10-21(23)26(30)31)17-5-3-4-16(12-17)15-32-20-9-11-22-24(14-20)33-28(25(22)29)19-6-1-2-7-19/h3-5,8-14,19H,1-2,6-7,15H2,(H,30,31)
InChIKeyAFTOXQLJBZVFIX-UHFFFAOYSA-N
XLogP6.78
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (CID 66799706) is 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is AFTOXQLJBZVFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4S/c27-23-13-18(8-10-21(23)26(30)31)17-5-3-4-16(12-17)15-32-20-9-11-22-24(14-20)33-28(25(22)29)19-6-1-2-7-19/h3-5,8-14,19H,1-2,6-7,15H2,(H,30,31).
What are the key properties of 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 479.99 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 66799706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).