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

C18H15N3O2S — CID 801084

IUPAC4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)c(C)c2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H15N3O2S/c1-9-13(22)8-7-11(17(9)23)16-15(10(2)20-21-16)18-19-12-5-3-4-6-14(12)24-18/h3-8,22-23H,1-2H3,(H,20,21)
InChIKeyFSNNTQWGVTYNTP-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.38
Rot. Bonds2

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

4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol (PubChem CID 801084) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
PubChem CID801084
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)c(C)c2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H15N3O2S/c1-9-13(22)8-7-11(17(9)23)16-15(10(2)20-21-16)18-19-12-5-3-4-6-14(12)24-18/h3-8,22-23H,1-2H3,(H,20,21)
InChIKeyFSNNTQWGVTYNTP-UHFFFAOYSA-N
XLogP4.38
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.38
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)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol (CID 801084) is 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol is Cc1[nH]nc(-c2ccc(O)c(C)c2O)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol?
The InChIKey is FSNNTQWGVTYNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-9-13(22)8-7-11(17(9)23)16-15(10(2)20-21-16)18-19-12-5-3-4-6-14(12)24-18/h3-8,22-23H,1-2H3,(H,20,21).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol?
4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol has a molecular weight of 337.40 g/mol, XLogP of 4.38, 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)-5-methyl-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol is sourced from PubChem (CID 801084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).