methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate

C17H19NO2S — CID 154684150

IUPACmethyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3nc4ccccc4s3)(CC1)CC2
InChIInChI=1S/C17H19NO2S/c1-20-15(19)17-9-6-16(7-10-17,8-11-17)14-18-12-4-2-3-5-13(12)21-14/h2-5H,6-11H2,1H3
InChIKeyWJFPYYOOFCSADM-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.06
Rot. Bonds2

About methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 154684150) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID154684150
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3nc4ccccc4s3)(CC1)CC2
InChIInChI=1S/C17H19NO2S/c1-20-15(19)17-9-6-16(7-10-17,8-11-17)14-18-12-4-2-3-5-13(12)21-14/h2-5H,6-11H2,1H3
InChIKeyWJFPYYOOFCSADM-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
O-[[1-(1,3-benzothiazol-2-yl)cyclopropyl]methyl]hydroxylamine
CID 165437924
3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride
CID 134128343
5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde
CID 155061953
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
2-(1,3-benzothiazol-2-yl)-1-(1-methoxycyclopentyl)ethanone
CID 104610095
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
CID 102543994

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate (CID 154684150) is methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3nc4ccccc4s3)(CC1)CC2.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is WJFPYYOOFCSADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-15(19)17-9-6-16(7-10-17,8-11-17)14-18-12-4-2-3-5-13(12)21-14/h2-5H,6-11H2,1H3.
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 301.41 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 154684150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).