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

C25H20ClNO4S — CID 53390676

IUPAC2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(CC5CC5)sc4c3)c2)ccc1Cl
InChIInChI=1S/C25H20ClNO4S/c26-22-9-6-18(11-21(22)25(29)30)17-3-1-2-16(10-17)14-31-19-7-8-20-23(12-19)32-27(24(20)28)13-15-4-5-15/h1-3,6-12,15H,4-5,13-14H2,(H,29,30)
InChIKeySFOPRQAXIGFLOR-UHFFFAOYSA-N
MW465.96 g/mol
LogP6.07
Rot. Bonds7

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

2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 53390676) has the molecular formula C25H20ClNO4S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
PubChem CID53390676
Molecular FormulaC25H20ClNO4S
Molecular Weight465.96 g/mol
Exact Mass465.08
IUPAC Name2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(CC5CC5)sc4c3)c2)ccc1Cl
InChIInChI=1S/C25H20ClNO4S/c26-22-9-6-18(11-21(22)25(29)30)17-3-1-2-16(10-17)14-31-19-7-8-20-23(12-19)32-27(24(20)28)13-15-4-5-15/h1-3,6-12,15H,4-5,13-14H2,(H,29,30)
InChIKeySFOPRQAXIGFLOR-UHFFFAOYSA-N
XLogP6.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 56.07
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-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid (CID 53390676) is 2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(CC5CC5)sc4c3)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is SFOPRQAXIGFLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4S/c26-22-9-6-18(11-21(22)25(29)30)17-3-1-2-16(10-17)14-31-19-7-8-20-23(12-19)32-27(24(20)28)13-15-4-5-15/h1-3,6-12,15H,4-5,13-14H2,(H,29,30).
What are the key properties of 2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[2-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 465.96 g/mol, XLogP of 6.07, 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-(cyclopropylmethyl)-3-oxo-1,2-benzothiazol-6-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 53390676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).