5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine

C13H16Cl2N2O2S — CID 87533400

IUPAC5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(OCCCCl)c(OCCCCl)cc2s1
InChIInChI=1S/C13H16Cl2N2O2S/c14-3-1-5-18-10-7-9-12(20-13(16)17-9)8-11(10)19-6-2-4-15/h7-8H,1-6H2,(H2,16,17)
InChIKeyPSVIDUTYXQBGLU-UHFFFAOYSA-N
MW335.26 g/mol
LogP3.89
Rot. Bonds8

About 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine

5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine (PubChem CID 87533400) has the molecular formula C13H16Cl2N2O2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine
PubChem CID87533400
Molecular FormulaC13H16Cl2N2O2S
Molecular Weight335.26 g/mol
Exact Mass334.03
IUPAC Name5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(OCCCCl)c(OCCCCl)cc2s1
InChIInChI=1S/C13H16Cl2N2O2S/c14-3-1-5-18-10-7-9-12(20-13(16)17-9)8-11(10)19-6-2-4-15/h7-8H,1-6H2,(H2,16,17)
InChIKeyPSVIDUTYXQBGLU-UHFFFAOYSA-N
XLogP3.89
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine (CID 87533400) is 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine is Nc1nc2cc(OCCCCl)c(OCCCCl)cc2s1.
What is the InChIKey of 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine?
The InChIKey is PSVIDUTYXQBGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2S/c14-3-1-5-18-10-7-9-12(20-13(16)17-9)8-11(10)19-6-2-4-15/h7-8H,1-6H2,(H2,16,17).
What are the key properties of 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine?
5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine has a molecular weight of 335.26 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(3-chloropropoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87533400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).