2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid

C28H24ClN3O3S — CID 134289941

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc4c(cnn4C4CCOCC4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C28H24ClN3O3S/c1-16-12-23-27(26(22(16)14-25(33)34)17-2-5-20(29)6-3-17)36-28(31-23)18-4-7-24-19(13-18)15-30-32(24)21-8-10-35-11-9-21/h2-7,12-13,15,21H,8-11,14H2,1H3,(H,33,34)
InChIKeyURGBFNKLTCQTSF-UHFFFAOYSA-N
MW518.04 g/mol
LogP6.92
Rot. Bonds5

About 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289941) has the molecular formula C28H24ClN3O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289941
Molecular FormulaC28H24ClN3O3S
Molecular Weight518.04 g/mol
Exact Mass517.12
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc4c(cnn4C4CCOCC4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C28H24ClN3O3S/c1-16-12-23-27(26(22(16)14-25(33)34)17-2-5-20(29)6-3-17)36-28(31-23)18-4-7-24-19(13-18)15-30-32(24)21-8-10-35-11-9-21/h2-7,12-13,15,21H,8-11,14H2,1H3,(H,33,34)
InChIKeyURGBFNKLTCQTSF-UHFFFAOYSA-N
XLogP6.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid (CID 134289941) is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccc4c(cnn4C4CCOCC4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is URGBFNKLTCQTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3S/c1-16-12-23-27(26(22(16)14-25(33)34)17-2-5-20(29)6-3-17)36-28(31-23)18-4-7-24-19(13-18)15-30-32(24)21-8-10-35-11-9-21/h2-7,12-13,15,21H,8-11,14H2,1H3,(H,33,34).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 518.04 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).