4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol

C19H17N3O2S — CID 1069885

IUPAC4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1O
InChIInChI=1S/C19H17N3O2S/c1-3-11-8-12(15(24)9-14(11)23)18-17(10(2)21-22-18)19-20-13-6-4-5-7-16(13)25-19/h4-9,23-24H,3H2,1-2H3,(H,21,22)
InChIKeyDQGTXSGJJUMZCR-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.64
Rot. Bonds3

About 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol

4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol (PubChem CID 1069885) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
PubChem CID1069885
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1O
InChIInChI=1S/C19H17N3O2S/c1-3-11-8-12(15(24)9-14(11)23)18-17(10(2)21-22-18)19-20-13-6-4-5-7-16(13)25-19/h4-9,23-24H,3H2,1-2H3,(H,21,22)
InChIKeyDQGTXSGJJUMZCR-UHFFFAOYSA-N
XLogP4.64
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.64
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]-6-ethylbenzene-1,3-diol?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol (CID 1069885) is 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol is CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1O.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol?
The InChIKey is DQGTXSGJJUMZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-3-11-8-12(15(24)9-14(11)23)18-17(10(2)21-22-18)19-20-13-6-4-5-7-16(13)25-19/h4-9,23-24H,3H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol?
4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol has a molecular weight of 351.43 g/mol, XLogP of 4.64, 3 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]-6-ethylbenzene-1,3-diol is sourced from PubChem (CID 1069885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).