N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine

C12H15ClN2OS — CID 106306440

IUPACN-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine
SMILESClCCOCCCNc1snc2ccccc12
InChIInChI=1S/C12H15ClN2OS/c13-6-9-16-8-3-7-14-12-10-4-1-2-5-11(10)15-17-12/h1-2,4-5,14H,3,6-9H2
InChIKeyRJLPWRCCCHKSPD-UHFFFAOYSA-N
MW270.79 g/mol
LogP3.35
Rot. Bonds7

About N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine

N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine (PubChem CID 106306440) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine
PubChem CID106306440
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC NameN-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine
SMILESClCCOCCCNc1snc2ccccc12
InChIInChI=1S/C12H15ClN2OS/c13-6-9-16-8-3-7-14-12-10-4-1-2-5-11(10)15-17-12/h1-2,4-5,14H,3,6-9H2
InChIKeyRJLPWRCCCHKSPD-UHFFFAOYSA-N
XLogP3.35
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine (CID 106306440) is N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine is ClCCOCCCNc1snc2ccccc12.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine?
The InChIKey is RJLPWRCCCHKSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-6-9-16-8-3-7-14-12-10-4-1-2-5-11(10)15-17-12/h1-2,4-5,14H,3,6-9H2.
What are the key properties of N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine?
N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine has a molecular weight of 270.79 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine is sourced from PubChem (CID 106306440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).