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

C22H22Cl2FN3O4S — CID 68514128

IUPAC[2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate
SMILESCC(Oc1ccc2nc(C(COC(N)=O)N3CCOCC3)sc2c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H22Cl2FN3O4S/c1-12(19-14(23)3-4-15(25)20(19)24)32-13-2-5-16-18(10-13)33-21(27-16)17(11-31-22(26)29)28-6-8-30-9-7-28/h2-5,10,12,17H,6-9,11H2,1H3,(H2,26,29)
InChIKeyXODYXMSCQUBWOD-UHFFFAOYSA-N
MW514.41 g/mol
LogP5.35
Rot. Bonds7

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

[2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate (PubChem CID 68514128) has the molecular formula C22H22Cl2FN3O4S and a molecular weight of 514.41 g/mol. Its IUPAC name is [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate.

Molecular Properties

Compound Name[2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate
PubChem CID68514128
Molecular FormulaC22H22Cl2FN3O4S
Molecular Weight514.41 g/mol
Exact Mass513.07
IUPAC Name[2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate
SMILESCC(Oc1ccc2nc(C(COC(N)=O)N3CCOCC3)sc2c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H22Cl2FN3O4S/c1-12(19-14(23)3-4-15(25)20(19)24)32-13-2-5-16-18(10-13)33-21(27-16)17(11-31-22(26)29)28-6-8-30-9-7-28/h2-5,10,12,17H,6-9,11H2,1H3,(H2,26,29)
InChIKeyXODYXMSCQUBWOD-UHFFFAOYSA-N
XLogP5.35
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate?
The IUPAC name of [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate (CID 68514128) is [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate.
What is the SMILES notation for [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate?
The canonical SMILES for [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate is CC(Oc1ccc2nc(C(COC(N)=O)N3CCOCC3)sc2c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate?
The InChIKey is XODYXMSCQUBWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O4S/c1-12(19-14(23)3-4-15(25)20(19)24)32-13-2-5-16-18(10-13)33-21(27-16)17(11-31-22(26)29)28-6-8-30-9-7-28/h2-5,10,12,17H,6-9,11H2,1H3,(H2,26,29).
What are the key properties of [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate?
[2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate has a molecular weight of 514.41 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylethyl] carbamate is sourced from PubChem (CID 68514128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).