5,6-bis(2-chloroethoxy)-1,3-benzothiazole

C11H11Cl2NO2S — CID 68659118

IUPAC5,6-bis(2-chloroethoxy)-1,3-benzothiazole
SMILESClCCOc1cc2ncsc2cc1OCCCl
InChIInChI=1S/C11H11Cl2NO2S/c12-1-3-15-9-5-8-11(17-7-14-8)6-10(9)16-4-2-13/h5-7H,1-4H2
InChIKeyPPDBBMYWEYSLRH-UHFFFAOYSA-N
MW292.19 g/mol
LogP3.53
Rot. Bonds6

About 5,6-bis(2-chloroethoxy)-1,3-benzothiazole

5,6-bis(2-chloroethoxy)-1,3-benzothiazole (PubChem CID 68659118) has the molecular formula C11H11Cl2NO2S and a molecular weight of 292.19 g/mol. Its IUPAC name is 5,6-bis(2-chloroethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name5,6-bis(2-chloroethoxy)-1,3-benzothiazole
PubChem CID68659118
Molecular FormulaC11H11Cl2NO2S
Molecular Weight292.19 g/mol
Exact Mass290.99
IUPAC Name5,6-bis(2-chloroethoxy)-1,3-benzothiazole
SMILESClCCOc1cc2ncsc2cc1OCCCl
InChIInChI=1S/C11H11Cl2NO2S/c12-1-3-15-9-5-8-11(17-7-14-8)6-10(9)16-4-2-13/h5-7H,1-4H2
InChIKeyPPDBBMYWEYSLRH-UHFFFAOYSA-N
XLogP3.53
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(2-chloroethoxy)-1,3-benzothiazole?
The IUPAC name of 5,6-bis(2-chloroethoxy)-1,3-benzothiazole (CID 68659118) is 5,6-bis(2-chloroethoxy)-1,3-benzothiazole.
What is the SMILES notation for 5,6-bis(2-chloroethoxy)-1,3-benzothiazole?
The canonical SMILES for 5,6-bis(2-chloroethoxy)-1,3-benzothiazole is ClCCOc1cc2ncsc2cc1OCCCl.
What is the InChIKey of 5,6-bis(2-chloroethoxy)-1,3-benzothiazole?
The InChIKey is PPDBBMYWEYSLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2S/c12-1-3-15-9-5-8-11(17-7-14-8)6-10(9)16-4-2-13/h5-7H,1-4H2.
What are the key properties of 5,6-bis(2-chloroethoxy)-1,3-benzothiazole?
5,6-bis(2-chloroethoxy)-1,3-benzothiazole has a molecular weight of 292.19 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(2-chloroethoxy)-1,3-benzothiazole is sourced from PubChem (CID 68659118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).