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

C18H11F2N3O3S2 — CID 4146752

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

methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4146752) has the molecular formula C18H11F2N3O3S2 and a molecular weight of 419.43 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4146752
• Molecular Formula: C18H11F2N3O3S2
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.02
• IUPAC Name: methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C18H11F2N3O3S2/c1-26-15(24)7-23-16-11(20)5-10(19)6-14(16)28-18(23)22-17(25)9-2-3-12-13(4-9)27-8-21-12/h2-6,8H,7H2,1H3/b22-18-
• InChIKey: GZOBORBMGPZMMR-PYCFMQQDSA-N
• XLogP: 3.50
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	3.50
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)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (CID 4146752) is methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(F)cc(F)c21.

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

The InChIKey is GZOBORBMGPZMMR-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H11F2N3O3S2/c1-26-15(24)7-23-16-11(20)5-10(19)6-14(16)28-18(23)22-17(25)9-2-3-12-13(4-9)27-8-21-12/h2-6,8H,7H2,1H3/b22-18-.

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

methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 419.43 g/mol, XLogP of 3.50, 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)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4146752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).