N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide

C28H16ClFN6O2S — CID 166822799

About N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 166822799) has the molecular formula C28H16ClFN6O2S and a molecular weight of 554.99 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 166822799
• Molecular Formula: C28H16ClFN6O2S
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.07
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide
• SMILES: O=C(Nc1cc(-c2ccc3ncnn3c2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1nc2ccccc2s1
• InChI: InChI=1S/C28H16ClFN6O2S/c29-19-7-6-16(30)11-17(19)25-24-18(26(37)35-25)9-15(14-5-8-23-31-13-32-36(23)12-14)10-21(24)33-27(38)28-34-20-3-1-2-4-22(20)39-28/h1-13,25H,(H,33,38)(H,35,37)
• InChIKey: FEGDKFVXSRPXCE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide (CID 166822799) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide is O=C(Nc1cc(-c2ccc3ncnn3c2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1nc2ccccc2s1.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is FEGDKFVXSRPXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClFN6O2S/c29-19-7-6-16(30)11-17(19)25-24-18(26(37)35-25)9-15(14-5-8-23-31-13-32-36(23)12-14)10-21(24)33-27(38)28-34-20-3-1-2-4-22(20)39-28/h1-13,25H,(H,33,38)(H,35,37).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide?

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 554.99 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 166822799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).