2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide

C24H19Cl2FN4O2S — CID 134115941

IUPAC2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide
SMILESCSc1ccc(NC(=O)N/N=C2\c3ccc(Cl)cc3CC2NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C24H19Cl2FN4O2S/c1-34-17-6-4-16(5-7-17)28-24(33)31-30-22-18-8-2-14(25)10-13(18)11-21(22)29-23(32)19-9-3-15(27)12-20(19)26/h2-10,12,21H,11H2,1H3,(H,29,32)(H2,28,31,33)/b30-22+
InChIKeyRHTOCKGSFYXATH-JBASAIQMSA-N
MW517.41 g/mol
LogP5.73
Rot. Bonds5

About 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide

2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide (PubChem CID 134115941) has the molecular formula C24H19Cl2FN4O2S and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide
PubChem CID134115941
Molecular FormulaC24H19Cl2FN4O2S
Molecular Weight517.41 g/mol
Exact Mass516.06
IUPAC Name2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide
SMILESCSc1ccc(NC(=O)N/N=C2\c3ccc(Cl)cc3CC2NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C24H19Cl2FN4O2S/c1-34-17-6-4-16(5-7-17)28-24(33)31-30-22-18-8-2-14(25)10-13(18)11-21(22)29-23(32)19-9-3-15(27)12-20(19)26/h2-10,12,21H,11H2,1H3,(H,29,32)(H2,28,31,33)/b30-22+
InChIKeyRHTOCKGSFYXATH-JBASAIQMSA-N
XLogP5.73
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3E)-3-[(4-methylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
CID 134107270
1-[(2,4-dichlorobenzoyl)amino]-3-(4-methylsulfanylphenyl)urea
CID 134103806
3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
CID 134096267
2,5-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 42370376
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide
CID 134093638
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
CID 21173316
2-chloro-N-(2,5-difluorophenyl)-4-fluorobenzamide
CID 26361023
2-chloro-4-fluoro-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 43110853
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
1-[(6-chloro-2-methyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea
CID 67783514
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide (CID 134115941) is 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide is CSc1ccc(NC(=O)N/N=C2\c3ccc(Cl)cc3CC2NC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide?
The InChIKey is RHTOCKGSFYXATH-JBASAIQMSA-N. The full InChI is InChI=1S/C24H19Cl2FN4O2S/c1-34-17-6-4-16(5-7-17)28-24(33)31-30-22-18-8-2-14(25)10-13(18)11-21(22)29-23(32)19-9-3-15(27)12-20(19)26/h2-10,12,21H,11H2,1H3,(H,29,32)(H2,28,31,33)/b30-22+.
What are the key properties of 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide?
2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide has a molecular weight of 517.41 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 134115941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).