2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol

C18H15N3OS — CID 762527

IUPAC2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C18H15N3OS/c1-10-7-11(2)16(14(22)8-10)17-12(9-19-21-17)18-20-13-5-3-4-6-15(13)23-18/h3-9,22H,1-2H3,(H,19,21)
InChIKeyNGGFHTISJBXFMZ-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.68
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol

2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol (PubChem CID 762527) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol
PubChem CID762527
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C18H15N3OS/c1-10-7-11(2)16(14(22)8-10)17-12(9-19-21-17)18-20-13-5-3-4-6-15(13)23-18/h3-9,22H,1-2H3,(H,19,21)
InChIKeyNGGFHTISJBXFMZ-UHFFFAOYSA-N
XLogP4.68
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol (CID 762527) is 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol is Cc1cc(C)c(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol?
The InChIKey is NGGFHTISJBXFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-10-7-11(2)16(14(22)8-10)17-12(9-19-21-17)18-20-13-5-3-4-6-15(13)23-18/h3-9,22H,1-2H3,(H,19,21).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol?
2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol has a molecular weight of 321.41 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-3,5-dimethylphenol is sourced from PubChem (CID 762527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).