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

C22H14Cl3FN2O3S — CID 68514078

IUPAC[4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
SMILESCC(Oc1cc2sc(-c3ccc(OC(N)=O)cc3)nc2cc1Cl)c1c(Cl)ccc(F)c1Cl
InChIInChI=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)
InChIKeyTVDGYHRWGJZUCL-UHFFFAOYSA-N
MW511.79 g/mol
LogP7.66
Rot. Bonds5

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 CID68514078
Molecular FormulaC22H14Cl3FN2O3S
Molecular Weight511.79 g/mol
Exact Mass509.98
IUPAC Name[4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
SMILESCC(Oc1cc2sc(-c3ccc(OC(N)=O)cc3)nc2cc1Cl)c1c(Cl)ccc(F)c1Cl
InChIInChI=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)
InChIKeyTVDGYHRWGJZUCL-UHFFFAOYSA-N
XLogP7.66
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).