2-(4,4-dimethylpentyl)-1,3-benzothiazole

C14H19NS — CID 129255452

IUPAC2-(4,4-dimethylpentyl)-1,3-benzothiazole
SMILESCC(C)(C)CCCc1nc2ccccc2s1
InChIInChI=1S/C14H19NS/c1-14(2,3)10-6-9-13-15-11-7-4-5-8-12(11)16-13/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyXZXXPVFHGFAGIF-UHFFFAOYSA-N
MW233.38 g/mol
LogP4.67
Rot. Bonds3

About 2-(4,4-dimethylpentyl)-1,3-benzothiazole

2-(4,4-dimethylpentyl)-1,3-benzothiazole (PubChem CID 129255452) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-1,3-benzothiazole
PubChem CID129255452
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name2-(4,4-dimethylpentyl)-1,3-benzothiazole
SMILESCC(C)(C)CCCc1nc2ccccc2s1
InChIInChI=1S/C14H19NS/c1-14(2,3)10-6-9-13-15-11-7-4-5-8-12(11)16-13/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyXZXXPVFHGFAGIF-UHFFFAOYSA-N
XLogP4.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
CID 88700050
lithium 2-propyl-1,3-benzothiazole
CID 134890790
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111037815
2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-1,3-benzothiazole?
The IUPAC name of 2-(4,4-dimethylpentyl)-1,3-benzothiazole (CID 129255452) is 2-(4,4-dimethylpentyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4,4-dimethylpentyl)-1,3-benzothiazole is CC(C)(C)CCCc1nc2ccccc2s1.
What is the InChIKey of 2-(4,4-dimethylpentyl)-1,3-benzothiazole?
The InChIKey is XZXXPVFHGFAGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-14(2,3)10-6-9-13-15-11-7-4-5-8-12(11)16-13/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of 2-(4,4-dimethylpentyl)-1,3-benzothiazole?
2-(4,4-dimethylpentyl)-1,3-benzothiazole has a molecular weight of 233.38 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-1,3-benzothiazole is sourced from PubChem (CID 129255452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).