N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide

C25H21N3O4S2 — CID 24635745

IUPACN'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
SMILESO=C(CCc1ccc2c(c1)OCO2)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21N3O4S2/c29-23(12-8-16-7-11-20-21(13-16)32-15-31-20)27-28-24(30)18-9-5-17(6-10-18)14-33-25-26-19-3-1-2-4-22(19)34-25/h1-7,9-11,13H,8,12,14-15H2,(H,27,29)(H,28,30)
InChIKeyVCAKYXSZGSNRAY-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.71
Rot. Bonds7

About N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide

N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide (PubChem CID 24635745) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide.

Molecular Properties

Compound NameN'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
PubChem CID24635745
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC NameN'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
SMILESO=C(CCc1ccc2c(c1)OCO2)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21N3O4S2/c29-23(12-8-16-7-11-20-21(13-16)32-15-31-20)27-28-24(30)18-9-5-17(6-10-18)14-33-25-26-19-3-1-2-4-22(19)34-25/h1-7,9-11,13H,8,12,14-15H2,(H,27,29)(H,28,30)
InChIKeyVCAKYXSZGSNRAY-UHFFFAOYSA-N
XLogP4.71
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[3-(4-cyanophenyl)propanoyl]benzohydrazide
CID 25393773
N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24635740
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[2-(2-fluorophenyl)acetyl]benzohydrazide
CID 24635702
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]pyridine-4-carbohydrazide
CID 25295416
1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea
CID 24635727
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
CID 2353656
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
CID 2408561
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide
CID 16551505
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide?
The IUPAC name of N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide (CID 24635745) is N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide.
What is the SMILES notation for N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide?
The canonical SMILES for N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide is O=C(CCc1ccc2c(c1)OCO2)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide?
The InChIKey is VCAKYXSZGSNRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c29-23(12-8-16-7-11-20-21(13-16)32-15-31-20)27-28-24(30)18-9-5-17(6-10-18)14-33-25-26-19-3-1-2-4-22(19)34-25/h1-7,9-11,13H,8,12,14-15H2,(H,27,29)(H,28,30).
What are the key properties of N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide?
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide has a molecular weight of 491.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide is sourced from PubChem (CID 24635745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).