2-(2-chloro-4-methylpentyl)-1,3-benzothiazole

C13H16ClNS — CID 66461954

IUPAC2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
SMILESCC(C)CC(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C13H16ClNS/c1-9(2)7-10(14)8-13-15-11-5-3-4-6-12(11)16-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyOZFJCPXOVCJIDV-UHFFFAOYSA-N
MW253.80 g/mol
LogP4.49
Rot. Bonds4

About 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole

2-(2-chloro-4-methylpentyl)-1,3-benzothiazole (PubChem CID 66461954) has the molecular formula C13H16ClNS and a molecular weight of 253.80 g/mol. Its IUPAC name is 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
PubChem CID66461954
Molecular FormulaC13H16ClNS
Molecular Weight253.80 g/mol
Exact Mass253.07
IUPAC Name2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
SMILESCC(C)CC(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C13H16ClNS/c1-9(2)7-10(14)8-13-15-11-5-3-4-6-12(11)16-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyOZFJCPXOVCJIDV-UHFFFAOYSA-N
XLogP4.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.80
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine
CID 104631797
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole
CID 66458933

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole (CID 66461954) is 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole is CC(C)CC(Cl)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole?
The InChIKey is OZFJCPXOVCJIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS/c1-9(2)7-10(14)8-13-15-11-5-3-4-6-12(11)16-13/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole?
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole has a molecular weight of 253.80 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylpentyl)-1,3-benzothiazole is sourced from PubChem (CID 66461954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).