2-(3-chloropropyl)-4-methyl-1,3-benzothiazole

C11H12ClNS — CID 79147271

IUPAC2-(3-chloropropyl)-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(CCCCl)nc12
InChIInChI=1S/C11H12ClNS/c1-8-4-2-5-9-11(8)13-10(14-9)6-3-7-12/h2,4-5H,3,6-7H2,1H3
InChIKeyGJQLQKBBDPYBPV-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.78
Rot. Bonds3

About 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole

2-(3-chloropropyl)-4-methyl-1,3-benzothiazole (PubChem CID 79147271) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-4-methyl-1,3-benzothiazole
PubChem CID79147271
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name2-(3-chloropropyl)-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(CCCCl)nc12
InChIInChI=1S/C11H12ClNS/c1-8-4-2-5-9-11(8)13-10(14-9)6-3-7-12/h2,4-5H,3,6-7H2,1H3
InChIKeyGJQLQKBBDPYBPV-UHFFFAOYSA-N
XLogP3.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole (CID 79147271) is 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole is Cc1cccc2sc(CCCCl)nc12.
What is the InChIKey of 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole?
The InChIKey is GJQLQKBBDPYBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-8-4-2-5-9-11(8)13-10(14-9)6-3-7-12/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole?
2-(3-chloropropyl)-4-methyl-1,3-benzothiazole has a molecular weight of 225.74 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 79147271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).