ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C18H13Cl2FN2O3S — CID 41204287

About ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204287) has the molecular formula C18H13Cl2FN2O3S and a molecular weight of 427.28 g/mol. Its IUPAC name is ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41204287
• Molecular Formula: C18H13Cl2FN2O3S
• Molecular Weight: 427.28 g/mol
• Exact Mass: 426.00
• IUPAC Name: ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2F)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C18H13Cl2FN2O3S/c1-2-26-15(24)9-23-16-12(20)7-10(19)8-14(16)27-18(23)22-17(25)11-5-3-4-6-13(11)21/h3-8H,2,9H2,1H3/b22-18-
• InChIKey: XMCOKYJYIYAHOY-PYCFMQQDSA-N
• XLogP: 4.45
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.28
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204287) is ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2F)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is XMCOKYJYIYAHOY-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H13Cl2FN2O3S/c1-2-26-15(24)9-23-16-12(20)7-10(19)8-14(16)27-18(23)22-17(25)11-5-3-4-6-13(11)21/h3-8H,2,9H2,1H3/b22-18-.

What are the key properties of ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 427.28 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).