2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C13H14N2OS — CID 63839275

IUPAC2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCc1ccnc(-c2nc3c(s2)C(O)CCC3)c1
InChIInChI=1S/C13H14N2OS/c1-8-5-6-14-10(7-8)13-15-9-3-2-4-11(16)12(9)17-13/h5-7,11,16H,2-4H2,1H3
InChIKeyZZDIMJHNBOQMTR-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.88
Rot. Bonds1

About 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 63839275) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID63839275
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCc1ccnc(-c2nc3c(s2)C(O)CCC3)c1
InChIInChI=1S/C13H14N2OS/c1-8-5-6-14-10(7-8)13-15-9-3-2-4-11(16)12(9)17-13/h5-7,11,16H,2-4H2,1H3
InChIKeyZZDIMJHNBOQMTR-UHFFFAOYSA-N
XLogP2.88
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 63839275) is 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is Cc1ccnc(-c2nc3c(s2)C(O)CCC3)c1.
What is the InChIKey of 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is ZZDIMJHNBOQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-5-6-14-10(7-8)13-15-9-3-2-4-11(16)12(9)17-13/h5-7,11,16H,2-4H2,1H3.
What are the key properties of 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 246.33 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 63839275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).