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

C22H16ClNO4S — CID 53390678

IUPAC2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESCn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIInChI=1S/C22H16ClNO4S/c1-24-21(25)17-7-6-16(11-20(17)29-24)28-12-13-3-2-4-14(9-13)15-5-8-19(23)18(10-15)22(26)27/h2-11H,12H2,1H3,(H,26,27)
InChIKeyVIRLOSITWBFZTC-UHFFFAOYSA-N
MW425.89 g/mol
LogP5.20
Rot. Bonds5

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

2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 53390678) has the molecular formula C22H16ClNO4S and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
PubChem CID53390678
Molecular FormulaC22H16ClNO4S
Molecular Weight425.89 g/mol
Exact Mass425.05
IUPAC Name2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESCn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIInChI=1S/C22H16ClNO4S/c1-24-21(25)17-7-6-16(11-20(17)29-24)28-12-13-3-2-4-14(9-13)15-5-8-19(23)18(10-15)22(26)27/h2-11H,12H2,1H3,(H,26,27)
InChIKeyVIRLOSITWBFZTC-UHFFFAOYSA-N
XLogP5.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.20
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-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (CID 53390678) is 2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is Cn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O.
What is the InChIKey of 2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is VIRLOSITWBFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4S/c1-24-21(25)17-7-6-16(11-20(17)29-24)28-12-13-3-2-4-14(9-13)15-5-8-19(23)18(10-15)22(26)27/h2-11H,12H2,1H3,(H,26,27).
What are the key properties of 2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 425.89 g/mol, XLogP of 5.20, 5 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-methyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 53390678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).