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

C17H13N3O2S — CID 936074

IUPAC4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol
SMILESCc1c(O)ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c1O
InChIInChI=1S/C17H13N3O2S/c1-9-13(21)7-6-10(16(9)22)15-11(8-18-20-15)17-19-12-4-2-3-5-14(12)23-17/h2-8,21-22H,1H3,(H,18,20)
InChIKeyFGAMUBHORSEGNI-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.07
Rot. Bonds2

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

4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol (PubChem CID 936074) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol
PubChem CID936074
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol
SMILESCc1c(O)ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c1O
InChIInChI=1S/C17H13N3O2S/c1-9-13(21)7-6-10(16(9)22)15-11(8-18-20-15)17-19-12-4-2-3-5-14(12)23-17/h2-8,21-22H,1H3,(H,18,20)
InChIKeyFGAMUBHORSEGNI-UHFFFAOYSA-N
XLogP4.07
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol (CID 936074) is 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol is Cc1c(O)ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c1O.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol?
The InChIKey is FGAMUBHORSEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-9-13(21)7-6-10(16(9)22)15-11(8-18-20-15)17-19-12-4-2-3-5-14(12)23-17/h2-8,21-22H,1H3,(H,18,20).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol?
4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol has a molecular weight of 323.38 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-2-methylbenzene-1,3-diol is sourced from PubChem (CID 936074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).