N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide

C21H18FN3O2S — CID 55565632

IUPACN'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide
SMILESO=C(NNC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2S/c22-14-11-9-13(10-12-14)19(26)24-25-20(27)15-5-1-2-6-16(15)21-23-17-7-3-4-8-18(17)28-21/h1-4,7-12,15-16H,5-6H2,(H,24,26)(H,25,27)
InChIKeyNOJMIBJPGGZDCJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.95
Rot. Bonds3

About N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide

N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide (PubChem CID 55565632) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide
PubChem CID55565632
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide
SMILESO=C(NNC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2S/c22-14-11-9-13(10-12-14)19(26)24-25-20(27)15-5-1-2-6-16(15)21-23-17-7-3-4-8-18(17)28-21/h1-4,7-12,15-16H,5-6H2,(H,24,26)(H,25,27)
InChIKeyNOJMIBJPGGZDCJ-UHFFFAOYSA-N
XLogP3.95
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 75460732
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 95934584
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934202
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934200
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
6-(1,3-benzothiazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119528072
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide
CID 98787034
6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45313215
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
CID 37287870

Frequently Asked Questions

What is the IUPAC name of N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide (CID 55565632) is N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide is O=C(NNC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccc(F)cc1.
What is the InChIKey of N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide?
The InChIKey is NOJMIBJPGGZDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c22-14-11-9-13(10-12-14)19(26)24-25-20(27)15-5-1-2-6-16(15)21-23-17-7-3-4-8-18(17)28-21/h1-4,7-12,15-16H,5-6H2,(H,24,26)(H,25,27).
What are the key properties of N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide?
N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide has a molecular weight of 395.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 55565632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).