2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid

C28H26ClN3O3S — CID 123337119

IUPAC2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccc4nn(C)cc34)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
InChIInChI=1S/C28H26ClN3O3S/c1-15-11-22-26(36-27(30-22)17-7-6-8-21-20(17)14-32(5)31-21)25(19(15)13-24(33)34)18-10-9-16(29)12-23(18)35-28(2,3)4/h6-12,14H,13H2,1-5H3,(H,33,34)
InChIKeyAUEPCOBRUQIPGQ-UHFFFAOYSA-N
MW520.05 g/mol
LogP7.28
Rot. Bonds5

About 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 123337119) has the molecular formula C28H26ClN3O3S and a molecular weight of 520.05 g/mol. Its IUPAC name is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid
PubChem CID123337119
Molecular FormulaC28H26ClN3O3S
Molecular Weight520.05 g/mol
Exact Mass519.14
IUPAC Name2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccc4nn(C)cc34)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
InChIInChI=1S/C28H26ClN3O3S/c1-15-11-22-26(36-27(30-22)17-7-6-8-21-20(17)14-32(5)31-21)25(19(15)13-24(33)34)18-10-9-16(29)12-23(18)35-28(2,3)4/h6-12,14H,13H2,1-5H3,(H,33,34)
InChIKeyAUEPCOBRUQIPGQ-UHFFFAOYSA-N
XLogP7.28
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid (CID 123337119) is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3cccc4nn(C)cc34)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O.
What is the InChIKey of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is AUEPCOBRUQIPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S/c1-15-11-22-26(36-27(30-22)17-7-6-8-21-20(17)14-32(5)31-21)25(19(15)13-24(33)34)18-10-9-16(29)12-23(18)35-28(2,3)4/h6-12,14H,13H2,1-5H3,(H,33,34).
What are the key properties of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid?
2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 520.05 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-(2-methylindazol-4-yl)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 123337119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).