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

C21H21N3OS2 — CID 2353656

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
SMILESO=C(NNC1=CCCCC1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3OS2/c25-20(24-23-17-6-2-1-3-7-17)16-12-10-15(11-13-16)14-26-21-22-18-8-4-5-9-19(18)27-21/h4-6,8-13,23H,1-3,7,14H2,(H,24,25)
InChIKeyDQNLUVYOPNDKNK-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.28
Rot. Bonds6

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

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide (PubChem CID 2353656) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
PubChem CID2353656
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
SMILESO=C(NNC1=CCCCC1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3OS2/c25-20(24-23-17-6-2-1-3-7-17)16-12-10-15(11-13-16)14-26-21-22-18-8-4-5-9-19(18)27-21/h4-6,8-13,23H,1-3,7,14H2,(H,24,25)
InChIKeyDQNLUVYOPNDKNK-UHFFFAOYSA-N
XLogP5.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.28
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

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
CID 2408561
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-[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-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 16556025
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
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-(2,4-dimethylphenyl)benzamide
CID 4020876
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'-(cyclohexen-1-yl)benzohydrazide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide (CID 2353656) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide is O=C(NNC1=CCCCC1)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide?
The InChIKey is DQNLUVYOPNDKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c25-20(24-23-17-6-2-1-3-7-17)16-12-10-15(11-13-16)14-26-21-22-18-8-4-5-9-19(18)27-21/h4-6,8-13,23H,1-3,7,14H2,(H,24,25).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide has a molecular weight of 395.55 g/mol, XLogP of 5.28, 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'-(cyclohexen-1-yl)benzohydrazide is sourced from PubChem (CID 2353656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).