4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide

C20H21N3O2S2 — CID 9399058

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
SMILESCC(C)CC(=O)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-13(2)11-18(24)22-23-19(25)15-9-7-14(8-10-15)12-26-20-21-16-5-3-4-6-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyDPWFYWKFFCDMHV-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.40
Rot. Bonds6

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide (PubChem CID 9399058) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
PubChem CID9399058
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
SMILESCC(C)CC(=O)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-13(2)11-18(24)22-23-19(25)15-9-7-14(8-10-15)12-26-20-21-16-5-3-4-6-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyDPWFYWKFFCDMHV-UHFFFAOYSA-N
XLogP4.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea
CID 24635727
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[3-(4-cyanophenyl)propanoyl]benzohydrazide
CID 25393773
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
CID 24635745
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
CID 2408561
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
CID 2353656
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide (CID 9399058) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide is CC(C)CC(=O)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide?
The InChIKey is DPWFYWKFFCDMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13(2)11-18(24)22-23-19(25)15-9-7-14(8-10-15)12-26-20-21-16-5-3-4-6-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide has a molecular weight of 399.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide is sourced from PubChem (CID 9399058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).