1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol

C18H20N2O2S — CID 121457838

IUPAC1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccncc1C(O)(c1nc2ccccc2s1)C(C)(C)C
InChIInChI=1S/C18H20N2O2S/c1-17(2,3)18(21,12-11-19-10-9-14(12)22-4)16-20-13-7-5-6-8-15(13)23-16/h5-11,21H,1-4H3
InChIKeyDGIAFLLONNVARY-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.98
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol

1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol (PubChem CID 121457838) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol
PubChem CID121457838
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccncc1C(O)(c1nc2ccccc2s1)C(C)(C)C
InChIInChI=1S/C18H20N2O2S/c1-17(2,3)18(21,12-11-19-10-9-14(12)22-4)16-20-13-7-5-6-8-15(13)23-16/h5-11,21H,1-4H3
InChIKeyDGIAFLLONNVARY-UHFFFAOYSA-N
XLogP3.98
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol (CID 121457838) is 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol is COc1ccncc1C(O)(c1nc2ccccc2s1)C(C)(C)C.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol?
The InChIKey is DGIAFLLONNVARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-17(2,3)18(21,12-11-19-10-9-14(12)22-4)16-20-13-7-5-6-8-15(13)23-16/h5-11,21H,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol?
1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol has a molecular weight of 328.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 121457838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).