5-chloro-2-pentan-2-yl-1,3-benzothiazole

C12H14ClNS — CID 91375937

IUPAC5-chloro-2-pentan-2-yl-1,3-benzothiazole
SMILESCCCC(C)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H14ClNS/c1-3-4-8(2)12-14-10-7-9(13)5-6-11(10)15-12/h5-8H,3-4H2,1-2H3
InChIKeyJEAJSGGXNCDFSM-UHFFFAOYSA-N
MW239.77 g/mol
LogP4.85
Rot. Bonds3

About 5-chloro-2-pentan-2-yl-1,3-benzothiazole

5-chloro-2-pentan-2-yl-1,3-benzothiazole (PubChem CID 91375937) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 5-chloro-2-pentan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-pentan-2-yl-1,3-benzothiazole
PubChem CID91375937
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name5-chloro-2-pentan-2-yl-1,3-benzothiazole
SMILESCCCC(C)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H14ClNS/c1-3-4-8(2)12-14-10-7-9(13)5-6-11(10)15-12/h5-8H,3-4H2,1-2H3
InChIKeyJEAJSGGXNCDFSM-UHFFFAOYSA-N
XLogP4.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254
4-(5-chloro-1,3-benzothiazol-2-yl)pentan-1-amine
CID 104685724
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
CID 43185909
5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine
CID 106027403
[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
CID 118864089
N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79873391
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
CID 54960138

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-pentan-2-yl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-pentan-2-yl-1,3-benzothiazole (CID 91375937) is 5-chloro-2-pentan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-pentan-2-yl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-pentan-2-yl-1,3-benzothiazole is CCCC(C)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-2-pentan-2-yl-1,3-benzothiazole?
The InChIKey is JEAJSGGXNCDFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-3-4-8(2)12-14-10-7-9(13)5-6-11(10)15-12/h5-8H,3-4H2,1-2H3.
What are the key properties of 5-chloro-2-pentan-2-yl-1,3-benzothiazole?
5-chloro-2-pentan-2-yl-1,3-benzothiazole has a molecular weight of 239.77 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-pentan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 91375937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).