2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

C28H20ClN5O2S — CID 134289918

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4cc5cn(C)nc5cn4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C28H20ClN5O2S/c1-15-9-23-27(26(20(15)12-25(35)36)16-3-5-19(29)6-4-16)37-28(32-23)17-7-8-30-21(10-17)22-11-18-14-34(2)33-24(18)13-31-22/h3-11,13-14H,12H2,1-2H3,(H,35,36)
InChIKeyWNYNQMQPRRVYCT-UHFFFAOYSA-N
MW526.02 g/mol
LogP6.56
Rot. Bonds5

About 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289918) has the molecular formula C28H20ClN5O2S and a molecular weight of 526.02 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289918
Molecular FormulaC28H20ClN5O2S
Molecular Weight526.02 g/mol
Exact Mass525.10
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4cc5cn(C)nc5cn4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C28H20ClN5O2S/c1-15-9-23-27(26(20(15)12-25(35)36)16-3-5-19(29)6-4-16)37-28(32-23)17-7-8-30-21(10-17)22-11-18-14-34(2)33-24(18)13-31-22/h3-11,13-14H,12H2,1-2H3,(H,35,36)
InChIKeyWNYNQMQPRRVYCT-UHFFFAOYSA-N
XLogP6.56
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.02
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (CID 134289918) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(-c4cc5cn(C)nc5cn4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is WNYNQMQPRRVYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O2S/c1-15-9-23-27(26(20(15)12-25(35)36)16-3-5-19(29)6-4-16)37-28(32-23)17-7-8-30-21(10-17)22-11-18-14-34(2)33-24(18)13-31-22/h3-11,13-14H,12H2,1-2H3,(H,35,36).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 526.02 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).