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

C21H21N5O3S — CID 2129853

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide
SMILESCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1OCC(=O)NN
InChIInChI=1S/C21H21N5O3S/c1-3-12-8-13(15(27)9-16(12)29-10-18(28)24-22)20-19(11(2)25-26-20)21-23-14-6-4-5-7-17(14)30-21/h4-9,27H,3,10,22H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyMMKDJFDQODYLIS-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.30
Rot. Bonds6

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

2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide (PubChem CID 2129853) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide
PubChem CID2129853
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide
SMILESCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1OCC(=O)NN
InChIInChI=1S/C21H21N5O3S/c1-3-12-8-13(15(27)9-16(12)29-10-18(28)24-22)20-19(11(2)25-26-20)21-23-14-6-4-5-7-17(14)30-21/h4-9,27H,3,10,22H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyMMKDJFDQODYLIS-UHFFFAOYSA-N
XLogP3.30
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide (CID 2129853) is 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide is CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1OCC(=O)NN.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide?
The InChIKey is MMKDJFDQODYLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-3-12-8-13(15(27)9-16(12)29-10-18(28)24-22)20-19(11(2)25-26-20)21-23-14-6-4-5-7-17(14)30-21/h4-9,27H,3,10,22H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide?
2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide has a molecular weight of 423.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide is sourced from PubChem (CID 2129853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).