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

C20H19N3O2S — CID 986575

IUPAC2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol
SMILESCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1OC
InChIInChI=1S/C20H19N3O2S/c1-4-12-9-13(15(24)10-16(12)25-3)19-18(11(2)22-23-19)20-21-14-7-5-6-8-17(14)26-20/h5-10,24H,4H2,1-3H3,(H,22,23)
InChIKeyJJEVUPPZLBGACW-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.94
Rot. Bonds4

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

2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol (PubChem CID 986575) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol
PubChem CID986575
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol
SMILESCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1OC
InChIInChI=1S/C20H19N3O2S/c1-4-12-9-13(15(24)10-16(12)25-3)19-18(11(2)22-23-19)20-21-14-7-5-6-8-17(14)26-20/h5-10,24H,4H2,1-3H3,(H,22,23)
InChIKeyJJEVUPPZLBGACW-UHFFFAOYSA-N
XLogP4.94
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol (CID 986575) is 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol is CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1OC.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol?
The InChIKey is JJEVUPPZLBGACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-4-12-9-13(15(24)10-16(12)25-3)19-18(11(2)22-23-19)20-21-14-7-5-6-8-17(14)26-20/h5-10,24H,4H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol?
2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol has a molecular weight of 365.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol is sourced from PubChem (CID 986575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).