methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate

C18H12FN3O3S2 — CID 4090650

About methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4090650) has the molecular formula C18H12FN3O3S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4090650
• Molecular Formula: C18H12FN3O3S2
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.03
• IUPAC Name: methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cccc(F)c21
• InChI: InChI=1S/C18H12FN3O3S2/c1-25-15(23)8-22-16-11(19)3-2-4-13(16)27-18(22)21-17(24)10-5-6-12-14(7-10)26-9-20-12/h2-7,9H,8H2,1H3/b21-18-
• InChIKey: ZTJWVMLGHJUKMO-UZYVYHOESA-N
• XLogP: 3.37
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4090650) is methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cccc(F)c21.

What is the InChIKey of methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is ZTJWVMLGHJUKMO-UZYVYHOESA-N. The full InChI is InChI=1S/C18H12FN3O3S2/c1-25-15(23)8-22-16-11(19)3-2-4-13(16)27-18(22)21-17(24)10-5-6-12-14(7-10)26-9-20-12/h2-7,9H,8H2,1H3/b21-18-.

What are the key properties of methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 401.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4090650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).