N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine

C14H11ClN2S — CID 66354910

IUPACN-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine
SMILESClCc1ccccc1Nc1snc2ccccc12
InChIInChI=1S/C14H11ClN2S/c15-9-10-5-1-3-7-12(10)16-14-11-6-2-4-8-13(11)17-18-14/h1-8,16H,9H2
InChIKeyBGRVTGMZWCSQDQ-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.78
Rot. Bonds3

About N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine

N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine (PubChem CID 66354910) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine
PubChem CID66354910
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC NameN-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine
SMILESClCc1ccccc1Nc1snc2ccccc12
InChIInChI=1S/C14H11ClN2S/c15-9-10-5-1-3-7-12(10)16-14-11-6-2-4-8-13(11)17-18-14/h1-8,16H,9H2
InChIKeyBGRVTGMZWCSQDQ-UHFFFAOYSA-N
XLogP4.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine?
The IUPAC name of N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine (CID 66354910) is N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine is ClCc1ccccc1Nc1snc2ccccc12.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine?
The InChIKey is BGRVTGMZWCSQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-9-10-5-1-3-7-12(10)16-14-11-6-2-4-8-13(11)17-18-14/h1-8,16H,9H2.
What are the key properties of N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine?
N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine has a molecular weight of 274.78 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66354910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).