4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide

C19H17Cl3N4O2S — CID 26720801

About 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide

4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide (PubChem CID 26720801) has the molecular formula C19H17Cl3N4O2S and a molecular weight of 471.80 g/mol. Its IUPAC name is 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide
• PubChem CID: 26720801
• Molecular Formula: C19H17Cl3N4O2S
• Molecular Weight: 471.80 g/mol
• Exact Mass: 470.01
• IUPAC Name: 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide
• SMILES: Cc1c(C(=O)NNc2c(Cl)cc(Cl)cc2Cl)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C19H17Cl3N4O2S/c1-9-14-18(23-13-5-3-2-4-6-26(13)19(14)28)29-16(9)17(27)25-24-15-11(21)7-10(20)8-12(15)22/h7-8,24H,2-6H2,1H3,(H,25,27)
• InChIKey: YDPPCFSQRPFXMK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide?

The IUPAC name of 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide (CID 26720801) is 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide.

What is the SMILES notation for 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide?

The canonical SMILES for 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide is Cc1c(C(=O)NNc2c(Cl)cc(Cl)cc2Cl)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide?

The InChIKey is YDPPCFSQRPFXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2S/c1-9-14-18(23-13-5-3-2-4-6-26(13)19(14)28)29-16(9)17(27)25-24-15-11(21)7-10(20)8-12(15)22/h7-8,24H,2-6H2,1H3,(H,25,27).

What are the key properties of 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide?

4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide has a molecular weight of 471.80 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide is sourced from PubChem (CID 26720801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).