[4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate

C22H14Cl3FN2O3S — CID 68514078

About [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate

[4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate (PubChem CID 68514078) has the molecular formula C22H14Cl3FN2O3S and a molecular weight of 511.79 g/mol. Its IUPAC name is [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate.

Molecular Properties

• Compound Name: [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
• PubChem CID: 68514078
• Molecular Formula: C22H14Cl3FN2O3S
• Molecular Weight: 511.79 g/mol
• Exact Mass: 509.98
• IUPAC Name: [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
• SMILES: CC(Oc1cc2sc(-c3ccc(OC(N)=O)cc3)nc2cc1Cl)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C22H14Cl3FN2O3S/c1-10(19-13(23)6-7-15(26)20(19)25)30-17-9-18-16(8-14(17)24)28-21(32-18)11-2-4-12(5-3-11)31-22(27)29/h2-10H,1H3,(H2,27,29)
• InChIKey: TVDGYHRWGJZUCL-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 74.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
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 [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate?

The IUPAC name of [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate (CID 68514078) is [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate.

What is the SMILES notation for [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate?

The canonical SMILES for [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate is CC(Oc1cc2sc(-c3ccc(OC(N)=O)cc3)nc2cc1Cl)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate?

The InChIKey is TVDGYHRWGJZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3FN2O3S/c1-10(19-13(23)6-7-15(26)20(19)25)30-17-9-18-16(8-14(17)24)28-21(32-18)11-2-4-12(5-3-11)31-22(27)29/h2-10H,1H3,(H2,27,29).

What are the key properties of [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate?

[4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate has a molecular weight of 511.79 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate is sourced from PubChem (CID 68514078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).