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

C18H14F2N2O4S — CID 4142713

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

methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4142713) has the molecular formula C18H14F2N2O4S and a molecular weight of 392.38 g/mol. Its IUPAC name is methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4142713
• Molecular Formula: C18H14F2N2O4S
• Molecular Weight: 392.38 g/mol
• Exact Mass: 392.06
• IUPAC Name: methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C18H14F2N2O4S/c1-25-12-5-3-10(4-6-12)17(24)21-18-22(9-15(23)26-2)16-13(20)7-11(19)8-14(16)27-18/h3-8H,9H2,1-2H3/b21-18-
• InChIKey: KHORAZYPFVWEED-UZYVYHOESA-N
• XLogP: 2.90
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.38
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4142713) is methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21.

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

The InChIKey is KHORAZYPFVWEED-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14F2N2O4S/c1-25-12-5-3-10(4-6-12)17(24)21-18-22(9-15(23)26-2)16-13(20)7-11(19)8-14(16)27-18/h3-8H,9H2,1-2H3/b21-18-.

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

methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 392.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4142713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).