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

C22H15Cl2FN2O3S — CID 68514980

IUPAC[4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
SMILESCC(Oc1ccc2nc(-c3ccc(OC(N)=O)cc3)sc2c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H15Cl2FN2O3S/c1-11(19-15(23)7-8-16(25)20(19)24)29-14-6-9-17-18(10-14)31-21(27-17)12-2-4-13(5-3-12)30-22(26)28/h2-11H,1H3,(H2,26,28)
InChIKeyCHXKIVCKJCPNED-UHFFFAOYSA-N
MW477.34 g/mol
LogP7.01
Rot. Bonds5

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

[4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate (PubChem CID 68514980) has the molecular formula C22H15Cl2FN2O3S and a molecular weight of 477.34 g/mol. Its IUPAC name is [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate.

Molecular Properties

Compound Name[4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
PubChem CID68514980
Molecular FormulaC22H15Cl2FN2O3S
Molecular Weight477.34 g/mol
Exact Mass476.02
IUPAC Name[4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
SMILESCC(Oc1ccc2nc(-c3ccc(OC(N)=O)cc3)sc2c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H15Cl2FN2O3S/c1-11(19-15(23)7-8-16(25)20(19)24)29-14-6-9-17-18(10-14)31-21(27-17)12-2-4-13(5-3-12)30-22(26)28/h2-11H,1H3,(H2,26,28)
InChIKeyCHXKIVCKJCPNED-UHFFFAOYSA-N
XLogP7.01
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
CID 68514078
N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87479882
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
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450
2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol
CID 59547157
2-[[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190051
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 87481063
1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 87481443
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58885734

Frequently Asked Questions

What is the IUPAC name of [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate?
The IUPAC name of [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate (CID 68514980) is [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate.
What is the SMILES notation for [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate?
The canonical SMILES for [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate is CC(Oc1ccc2nc(-c3ccc(OC(N)=O)cc3)sc2c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate?
The InChIKey is CHXKIVCKJCPNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O3S/c1-11(19-15(23)7-8-16(25)20(19)24)29-14-6-9-17-18(10-14)31-21(27-17)12-2-4-13(5-3-12)30-22(26)28/h2-11H,1H3,(H2,26,28).
What are the key properties of [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate?
[4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate has a molecular weight of 477.34 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate is sourced from PubChem (CID 68514980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).