5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine

C13H17ClN2S — CID 43674687

IUPAC5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine
SMILESCCCC(C)CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C13H17ClN2S/c1-3-4-9(2)7-15-12-10(14)5-6-11-13(12)16-8-17-11/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyLWHHIOIZVOUPAV-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.80
Rot. Bonds5

About 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine

5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine (PubChem CID 43674687) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine
PubChem CID43674687
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine
SMILESCCCC(C)CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C13H17ClN2S/c1-3-4-9(2)7-15-12-10(14)5-6-11-13(12)16-8-17-11/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyLWHHIOIZVOUPAV-UHFFFAOYSA-N
XLogP4.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine (CID 43674687) is 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine is CCCC(C)CNc1c(Cl)ccc2scnc12.
What is the InChIKey of 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine?
The InChIKey is LWHHIOIZVOUPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-3-4-9(2)7-15-12-10(14)5-6-11-13(12)16-8-17-11/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine?
5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine has a molecular weight of 268.81 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methylpentyl)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).