1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid

C24H25Cl2F4N5O4S — CID 86646942

About 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid

1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 86646942) has the molecular formula C24H25Cl2F4N5O4S and a molecular weight of 626.46 g/mol. Its IUPAC name is 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 86646942
• Molecular Formula: C24H25Cl2F4N5O4S
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.09
• IUPAC Name: 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
• SMILES: CC(Oc1ccc2nc(NC(=O)NCCN3CCNCC3)sc2c1)c1c(Cl)ccc(F)c1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24Cl2FN5O2S.C2HF3O2/c1-13(19-15(23)3-4-16(25)20(19)24)32-14-2-5-17-18(12-14)33-22(28-17)29-21(31)27-8-11-30-9-6-26-7-10-30;3-2(4,5)1(6)7/h2-5,12-13,26H,6-11H2,1H3,(H2,27,28,29,31);(H,6,7)
• InChIKey: FGJNOXSMSGPNTG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid (CID 86646942) is 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid is CC(Oc1ccc2nc(NC(=O)NCCN3CCNCC3)sc2c1)c1c(Cl)ccc(F)c1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is FGJNOXSMSGPNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN5O2S.C2HF3O2/c1-13(19-15(23)3-4-16(25)20(19)24)32-14-2-5-17-18(12-14)33-22(28-17)29-21(31)27-8-11-30-9-6-26-7-10-30;3-2(4,5)1(6)7/h2-5,12-13,26H,6-11H2,1H3,(H2,27,28,29,31);(H,6,7).

What are the key properties of 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?

1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 626.46 g/mol, XLogP of 5.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86646942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).