1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

C23H25Cl2FN4O2S — CID 91065996

About 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea (PubChem CID 91065996) has the molecular formula C23H25Cl2FN4O2S and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• PubChem CID: 91065996
• Molecular Formula: C23H25Cl2FN4O2S
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.11
• IUPAC Name: 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• SMILES: CC(Oc1ccc2nc(NC(=O)NCCC3CCCN3C)sc2c1)c1c(F)ccc(Cl)c1Cl
• InChI: InChI=1S/C23H25Cl2FN4O2S/c1-13(20-17(26)7-6-16(24)21(20)25)32-15-5-8-18-19(12-15)33-23(28-18)29-22(31)27-10-9-14-4-3-11-30(14)2/h5-8,12-14H,3-4,9-11H2,1-2H3,(H2,27,28,29,31)
• InChIKey: GSPYCIFUHLCNRS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?

The IUPAC name of 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea (CID 91065996) is 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea.

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

The canonical SMILES for 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea is CC(Oc1ccc2nc(NC(=O)NCCC3CCCN3C)sc2c1)c1c(F)ccc(Cl)c1Cl.

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

The InChIKey is GSPYCIFUHLCNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O2S/c1-13(20-17(26)7-6-16(24)21(20)25)32-15-5-8-18-19(12-15)33-23(28-18)29-22(31)27-10-9-14-4-3-11-30(14)2/h5-8,12-14H,3-4,9-11H2,1-2H3,(H2,27,28,29,31).

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

1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea has a molecular weight of 511.45 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea is sourced from PubChem (CID 91065996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).