N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C19H15Cl2FN2O2S — CID 87479882

About N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 87479882) has the molecular formula C19H15Cl2FN2O2S and a molecular weight of 425.31 g/mol. Its IUPAC name is N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 87479882
• Molecular Formula: C19H15Cl2FN2O2S
• Molecular Weight: 425.31 g/mol
• Exact Mass: 424.02
• IUPAC Name: N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• SMILES: CC(Oc1ccc2nc(NC(=O)C3CC3)sc2c1)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C19H15Cl2FN2O2S/c1-9(16-12(20)5-6-13(22)17(16)21)26-11-4-7-14-15(8-11)27-19(23-14)24-18(25)10-2-3-10/h4-10H,2-3H2,1H3,(H,23,24,25)
• InChIKey: JWDSIVDRQYAPDD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.31
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 87479882) is N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is CC(Oc1ccc2nc(NC(=O)C3CC3)sc2c1)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The InChIKey is JWDSIVDRQYAPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O2S/c1-9(16-12(20)5-6-13(22)17(16)21)26-11-4-7-14-15(8-11)27-19(23-14)24-18(25)10-2-3-10/h4-10H,2-3H2,1H3,(H,23,24,25).

What are the key properties of N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 425.31 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 87479882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).