5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

C13H15N3OS — CID 63987935

IUPAC5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(-c3ccncn3)sc2C(O)C1
InChIInChI=1S/C13H15N3OS/c1-13(2)5-9-11(10(17)6-13)18-12(16-9)8-3-4-14-7-15-8/h3-4,7,10,17H,5-6H2,1-2H3
InChIKeyMBWJCQDFBNGWRG-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.61
Rot. Bonds1

About 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 63987935) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID63987935
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(-c3ccncn3)sc2C(O)C1
InChIInChI=1S/C13H15N3OS/c1-13(2)5-9-11(10(17)6-13)18-12(16-9)8-3-4-14-7-15-8/h3-4,7,10,17H,5-6H2,1-2H3
InChIKeyMBWJCQDFBNGWRG-UHFFFAOYSA-N
XLogP2.61
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 63987935) is 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is CC1(C)Cc2nc(-c3ccncn3)sc2C(O)C1.
What is the InChIKey of 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is MBWJCQDFBNGWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-13(2)5-9-11(10(17)6-13)18-12(16-9)8-3-4-14-7-15-8/h3-4,7,10,17H,5-6H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 261.35 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 63987935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).