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

C18H21NS — CID 158581770

IUPAC2-(2-adamantylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(CC3C4CC5CC(C4)CC3C5)nc2c1
InChIInChI=1S/C18H21NS/c1-2-4-17-16(3-1)19-18(20-17)10-15-13-6-11-5-12(8-13)9-14(15)7-11/h1-4,11-15H,5-10H2
InChIKeyGFDAUDPEXWAFHR-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.91
Rot. Bonds2

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

2-(2-adamantylmethyl)-1,3-benzothiazole (PubChem CID 158581770) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(2-adamantylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-adamantylmethyl)-1,3-benzothiazole
PubChem CID158581770
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name2-(2-adamantylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(CC3C4CC5CC(C4)CC3C5)nc2c1
InChIInChI=1S/C18H21NS/c1-2-4-17-16(3-1)19-18(20-17)10-15-13-6-11-5-12(8-13)9-14(15)7-11/h1-4,11-15H,5-10H2
InChIKeyGFDAUDPEXWAFHR-UHFFFAOYSA-N
XLogP4.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 61309719
N-(1,3-benzothiazol-2-ylmethyl)-N-methyladamantane-2-carboxamide
CID 46532413
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037
2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole
CID 66461747
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole
CID 104631746
2-ethyl-1,3-benzothiazole
CID 123878265
2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole
CID 106471595
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
3-(1,3-benzothiazol-2-ylmethyl)-2-methylcyclopentan-1-ol
CID 79818705
2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole
CID 66461046
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-adamantylmethyl)-1,3-benzothiazole (CID 158581770) is 2-(2-adamantylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-adamantylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-adamantylmethyl)-1,3-benzothiazole is c1ccc2sc(CC3C4CC5CC(C4)CC3C5)nc2c1.
What is the InChIKey of 2-(2-adamantylmethyl)-1,3-benzothiazole?
The InChIKey is GFDAUDPEXWAFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-2-4-17-16(3-1)19-18(20-17)10-15-13-6-11-5-12(8-13)9-14(15)7-11/h1-4,11-15H,5-10H2.
What are the key properties of 2-(2-adamantylmethyl)-1,3-benzothiazole?
2-(2-adamantylmethyl)-1,3-benzothiazole has a molecular weight of 283.44 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 158581770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).