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

C21H19N3O2S2 — CID 2408561

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
SMILESO=C1C=C(NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CCC1
InChIInChI=1S/C21H19N3O2S2/c25-17-5-3-4-16(12-17)23-24-20(26)15-10-8-14(9-11-15)13-27-21-22-18-6-1-2-7-19(18)28-21/h1-2,6-12,23H,3-5,13H2,(H,24,26)
InChIKeyAOFKHFUKJRJWJQ-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.46
Rot. Bonds6

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

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide (PubChem CID 2408561) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
PubChem CID2408561
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
SMILESO=C1C=C(NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CCC1
InChIInChI=1S/C21H19N3O2S2/c25-17-5-3-4-16(12-17)23-24-20(26)15-10-8-14(9-11-15)13-27-21-22-18-6-1-2-7-19(18)28-21/h1-2,6-12,23H,3-5,13H2,(H,24,26)
InChIKeyAOFKHFUKJRJWJQ-UHFFFAOYSA-N
XLogP4.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(cyclohexen-1-yl)benzohydrazide
CID 2353656
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[2-(2-fluorophenyl)acetyl]benzohydrazide
CID 24635702
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 75403823
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 94136580
N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24635740
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
N'-(4-amino-6-tert-butyl-5-oxo-1,2,4-triazin-3-yl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
CID 4789478
N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 16556025
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide (CID 2408561) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide is O=C1C=C(NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CCC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide?
The InChIKey is AOFKHFUKJRJWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c25-17-5-3-4-16(12-17)23-24-20(26)15-10-8-14(9-11-15)13-27-21-22-18-6-1-2-7-19(18)28-21/h1-2,6-12,23H,3-5,13H2,(H,24,26).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide has a molecular weight of 409.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide is sourced from PubChem (CID 2408561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).