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

C12H13Cl2NO2S — CID 18981602

IUPAC5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCCCl)c(OCCCl)cc2s1
InChIInChI=1S/C12H13Cl2NO2S/c1-8-15-9-6-10(16-4-2-13)11(17-5-3-14)7-12(9)18-8/h6-7H,2-5H2,1H3
InChIKeyXYFXOECXRCGDCT-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.84
Rot. Bonds6

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

5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole (PubChem CID 18981602) has the molecular formula C12H13Cl2NO2S and a molecular weight of 306.21 g/mol. Its IUPAC name is 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole
PubChem CID18981602
Molecular FormulaC12H13Cl2NO2S
Molecular Weight306.21 g/mol
Exact Mass305.00
IUPAC Name5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCCCl)c(OCCCl)cc2s1
InChIInChI=1S/C12H13Cl2NO2S/c1-8-15-9-6-10(16-4-2-13)11(17-5-3-14)7-12(9)18-8/h6-7H,2-5H2,1H3
InChIKeyXYFXOECXRCGDCT-UHFFFAOYSA-N
XLogP3.84
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole 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 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole?
The IUPAC name of 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole (CID 18981602) is 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole is Cc1nc2cc(OCCCl)c(OCCCl)cc2s1.
What is the InChIKey of 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole?
The InChIKey is XYFXOECXRCGDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2S/c1-8-15-9-6-10(16-4-2-13)11(17-5-3-14)7-12(9)18-8/h6-7H,2-5H2,1H3.
What are the key properties of 5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole?
5,6-bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole has a molecular weight of 306.21 g/mol, XLogP of 3.84, 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)-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 18981602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).