methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate

C22H16FN3O3S — CID 43967364

About methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate

methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate (PubChem CID 43967364) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
• PubChem CID: 43967364
• Molecular Formula: C22H16FN3O3S
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.09
• IUPAC Name: methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
• SMILES: COC(=O)c1ccccc1C(=O)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C22H16FN3O3S/c1-29-21(28)17-7-3-2-6-16(17)20(27)26(13-14-5-4-10-24-12-14)22-25-18-9-8-15(23)11-19(18)30-22/h2-12H,13H2,1H3
• InChIKey: CESDLVDGZVDECX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?

The IUPAC name of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate (CID 43967364) is methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate.

What is the SMILES notation for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?

The canonical SMILES for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(Cc1cccnc1)c1nc2ccc(F)cc2s1.

What is the InChIKey of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?

The InChIKey is CESDLVDGZVDECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-29-21(28)17-7-3-2-6-16(17)20(27)26(13-14-5-4-10-24-12-14)22-25-18-9-8-15(23)11-19(18)30-22/h2-12H,13H2,1H3.

What are the key properties of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?

methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate has a molecular weight of 421.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate is sourced from PubChem (CID 43967364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).