[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone

C20H19F2N3O3S — CID 74834718

About [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone

[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 74834718) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
• PubChem CID: 74834718
• Molecular Formula: C20H19F2N3O3S
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.11
• IUPAC Name: [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
• SMILES: COc1cccc(OC)c1C(=O)N1CCC(Nc2nc3cc(F)cc(F)c3s2)C1
• InChI: InChI=1S/C20H19F2N3O3S/c1-27-15-4-3-5-16(28-2)17(15)19(26)25-7-6-12(10-25)23-20-24-14-9-11(21)8-13(22)18(14)29-20/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,23,24)
• InChIKey: VYCDJNGPPBOCMO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?

The IUPAC name of [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 74834718) is [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone.

What is the SMILES notation for [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?

The canonical SMILES for [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCC(Nc2nc3cc(F)cc(F)c3s2)C1.

What is the InChIKey of [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?

The InChIKey is VYCDJNGPPBOCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-27-15-4-3-5-16(28-2)17(15)19(26)25-7-6-12(10-25)23-20-24-14-9-11(21)8-13(22)18(14)29-20/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,23,24).

What are the key properties of [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?

[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 419.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 74834718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).