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

C24H18ClNO4S — CID 53390677

IUPAC2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl
InChIInChI=1S/C24H18ClNO4S/c25-21-9-4-16(11-20(21)24(28)29)15-3-1-2-14(10-15)13-30-18-7-8-19-22(12-18)31-26(23(19)27)17-5-6-17/h1-4,7-12,17H,5-6,13H2,(H,28,29)
InChIKeyRBQZSTHTHNKFHW-UHFFFAOYSA-N
MW451.93 g/mol
LogP6.00
Rot. Bonds6

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

2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 53390677) has the molecular formula C24H18ClNO4S and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
PubChem CID53390677
Molecular FormulaC24H18ClNO4S
Molecular Weight451.93 g/mol
Exact Mass451.06
IUPAC Name2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl
InChIInChI=1S/C24H18ClNO4S/c25-21-9-4-16(11-20(21)24(28)29)15-3-1-2-14(10-15)13-30-18-7-8-19-22(12-18)31-26(23(19)27)17-5-6-17/h1-4,7-12,17H,5-6,13H2,(H,28,29)
InChIKeyRBQZSTHTHNKFHW-UHFFFAOYSA-N
XLogP6.00
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 56.00
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-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid (CID 53390677) is 2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is RBQZSTHTHNKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO4S/c25-21-9-4-16(11-20(21)24(28)29)15-3-1-2-14(10-15)13-30-18-7-8-19-22(12-18)31-26(23(19)27)17-5-6-17/h1-4,7-12,17H,5-6,13H2,(H,28,29).
What are the key properties of 2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 451.93 g/mol, XLogP of 6.00, 6 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-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 53390677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).