4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one

C27H16ClFN6OS — CID 176619174

About 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one

4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176619174) has the molecular formula C27H16ClFN6OS and a molecular weight of 526.98 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 176619174
• Molecular Formula: C27H16ClFN6OS
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.08
• IUPAC Name: 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nc4ccccc4s3)cc(-c3ccc4ncnn4c3)cc21
• InChI: InChI=1S/C27H16ClFN6OS/c28-19-7-6-16(29)11-17(19)25-24-18(26(36)34-25)9-15(14-5-8-23-30-13-31-35(23)12-14)10-21(24)33-27-32-20-3-1-2-4-22(20)37-27/h1-13,25H,(H,32,33)(H,34,36)
• InChIKey: JJWQGBOEDXNAGV-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (CID 176619174) is 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nc4ccccc4s3)cc(-c3ccc4ncnn4c3)cc21.

What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is JJWQGBOEDXNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClFN6OS/c28-19-7-6-16(29)11-17(19)25-24-18(26(36)34-25)9-15(14-5-8-23-30-13-31-35(23)12-14)10-21(24)33-27-32-20-3-1-2-4-22(20)37-27/h1-13,25H,(H,32,33)(H,34,36).

What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?

4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 526.98 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176619174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).