N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

C24H24ClN3O2S5 — CID 6737286

About N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 6737286) has the molecular formula C24H24ClN3O2S5 and a molecular weight of 582.26 g/mol. Its IUPAC name is N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
• PubChem CID: 6737286
• Molecular Formula: C24H24ClN3O2S5
• Molecular Weight: 582.26 g/mol
• Exact Mass: 581.02
• IUPAC Name: N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
• SMILES: CSc1sc(C(=O)NNC(=O)Cc2nc(-c3ccc(Cl)cc3)sc2C)c2c1C1(CCC2)SCCS1
• InChI: InChI=1S/C24H24ClN3O2S5/c1-13-17(26-22(34-13)14-5-7-15(25)8-6-14)12-18(29)27-28-21(30)20-16-4-3-9-24(32-10-11-33-24)19(16)23(31-2)35-20/h5-8H,3-4,9-12H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: JMKDLHUJWLKYGY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.26
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The IUPAC name of N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 6737286) is N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

What is the SMILES notation for N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The canonical SMILES for N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CSc1sc(C(=O)NNC(=O)Cc2nc(-c3ccc(Cl)cc3)sc2C)c2c1C1(CCC2)SCCS1.

What is the InChIKey of N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The InChIKey is JMKDLHUJWLKYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S5/c1-13-17(26-22(34-13)14-5-7-15(25)8-6-14)12-18(29)27-28-21(30)20-16-4-3-9-24(32-10-11-33-24)19(16)23(31-2)35-20/h5-8H,3-4,9-12H2,1-2H3,(H,27,29)(H,28,30).

What are the key properties of N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 582.26 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 6737286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).