2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole

C19H22N2OS — CID 10871104

IUPAC2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole
SMILESCc1c(OCC(C)C)ccnc1CCc1nc2ccccc2s1
InChIInChI=1S/C19H22N2OS/c1-13(2)12-22-17-10-11-20-15(14(17)3)8-9-19-21-16-6-4-5-7-18(16)23-19/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyLMQFGKAQGVBMFU-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.82
Rot. Bonds6

About 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole

2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole (PubChem CID 10871104) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole
PubChem CID10871104
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC Name2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole
SMILESCc1c(OCC(C)C)ccnc1CCc1nc2ccccc2s1
InChIInChI=1S/C19H22N2OS/c1-13(2)12-22-17-10-11-20-15(14(17)3)8-9-19-21-16-6-4-5-7-18(16)23-19/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyLMQFGKAQGVBMFU-UHFFFAOYSA-N
XLogP4.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole (CID 10871104) is 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole is Cc1c(OCC(C)C)ccnc1CCc1nc2ccccc2s1.
What is the InChIKey of 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole?
The InChIKey is LMQFGKAQGVBMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-13(2)12-22-17-10-11-20-15(14(17)3)8-9-19-21-16-6-4-5-7-18(16)23-19/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole?
2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole has a molecular weight of 326.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 10871104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).