2-(2-chloroheptyl)-1,3-benzothiazole

C14H18ClNS — CID 66459330

IUPAC2-(2-chloroheptyl)-1,3-benzothiazole
SMILESCCCCCC(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C14H18ClNS/c1-2-3-4-7-11(15)10-14-16-12-8-5-6-9-13(12)17-14/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyJYADQZZTKHGHBT-UHFFFAOYSA-N
MW267.82 g/mol
LogP5.03
Rot. Bonds6

About 2-(2-chloroheptyl)-1,3-benzothiazole

2-(2-chloroheptyl)-1,3-benzothiazole (PubChem CID 66459330) has the molecular formula C14H18ClNS and a molecular weight of 267.82 g/mol. Its IUPAC name is 2-(2-chloroheptyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chloroheptyl)-1,3-benzothiazole
PubChem CID66459330
Molecular FormulaC14H18ClNS
Molecular Weight267.82 g/mol
Exact Mass267.08
IUPAC Name2-(2-chloroheptyl)-1,3-benzothiazole
SMILESCCCCCC(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C14H18ClNS/c1-2-3-4-7-11(15)10-14-16-12-8-5-6-9-13(12)17-14/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyJYADQZZTKHGHBT-UHFFFAOYSA-N
XLogP5.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.82
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
1-(1,3-benzothiazol-2-yl)hexan-2-ylhydrazine
CID 105245702
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole
CID 57032536
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole
CID 66458933
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroheptyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-chloroheptyl)-1,3-benzothiazole (CID 66459330) is 2-(2-chloroheptyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chloroheptyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-chloroheptyl)-1,3-benzothiazole is CCCCCC(Cl)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(2-chloroheptyl)-1,3-benzothiazole?
The InChIKey is JYADQZZTKHGHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNS/c1-2-3-4-7-11(15)10-14-16-12-8-5-6-9-13(12)17-14/h5-6,8-9,11H,2-4,7,10H2,1H3.
What are the key properties of 2-(2-chloroheptyl)-1,3-benzothiazole?
2-(2-chloroheptyl)-1,3-benzothiazole has a molecular weight of 267.82 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroheptyl)-1,3-benzothiazole is sourced from PubChem (CID 66459330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).