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

C15H13ClN2S — CID 65028278

IUPACN-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESClCc1cccc(CNc2nc3ccccc3s2)c1
InChIInChI=1S/C15H13ClN2S/c16-9-11-4-3-5-12(8-11)10-17-15-18-13-6-1-2-7-14(13)19-15/h1-8H,9-10H2,(H,17,18)
InChIKeyMIWNSFXCLUJNAW-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.65
Rot. Bonds4

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

N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 65028278) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
PubChem CID65028278
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESClCc1cccc(CNc2nc3ccccc3s2)c1
InChIInChI=1S/C15H13ClN2S/c16-9-11-4-3-5-12(8-11)10-17-15-18-13-6-1-2-7-14(13)19-15/h1-8H,9-10H2,(H,17,18)
InChIKeyMIWNSFXCLUJNAW-UHFFFAOYSA-N
XLogP4.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.65
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-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine (CID 65028278) is N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine is ClCc1cccc(CNc2nc3ccccc3s2)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is MIWNSFXCLUJNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-9-11-4-3-5-12(8-11)10-17-15-18-13-6-1-2-7-14(13)19-15/h1-8H,9-10H2,(H,17,18).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 288.80 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 65028278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).