5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide

C21H20N4O3S — CID 9323419

IUPAC5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide
SMILESN#Cc1ccc(OCC(=O)NNC(=O)CCCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O3S/c22-13-15-9-11-16(12-10-15)28-14-20(27)25-24-19(26)7-3-4-8-21-23-17-5-1-2-6-18(17)29-21/h1-2,5-6,9-12H,3-4,7-8,14H2,(H,24,26)(H,25,27)
InChIKeyFWJPHEOEBMNXKJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.11
Rot. Bonds8

About 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide

5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide (PubChem CID 9323419) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide
PubChem CID9323419
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide
SMILESN#Cc1ccc(OCC(=O)NNC(=O)CCCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O3S/c22-13-15-9-11-16(12-10-15)28-14-20(27)25-24-19(26)7-3-4-8-21-23-17-5-1-2-6-18(17)29-21/h1-2,5-6,9-12H,3-4,7-8,14H2,(H,24,26)(H,25,27)
InChIKeyFWJPHEOEBMNXKJ-UHFFFAOYSA-N
XLogP3.11
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-(1,3-benzothiazol-2-yl)pentanoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837485
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
CID 27569374
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide
CID 9326327
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
CID 119231471
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
5-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)pentanamide
CID 18192870
3-(1,3-benzothiazol-2-yl)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 9472025

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide (CID 9323419) is 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide is N#Cc1ccc(OCC(=O)NNC(=O)CCCCc2nc3ccccc3s2)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide?
The InChIKey is FWJPHEOEBMNXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-13-15-9-11-16(12-10-15)28-14-20(27)25-24-19(26)7-3-4-8-21-23-17-5-1-2-6-18(17)29-21/h1-2,5-6,9-12H,3-4,7-8,14H2,(H,24,26)(H,25,27).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide?
5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide has a molecular weight of 408.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide is sourced from PubChem (CID 9323419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).