5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide

C₂₄H₂₆Cl₂N₂O₄S₂ — CID 147205242

About 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide

5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide (PubChem CID 147205242) has the molecular formula C₂₄H₂₆Cl₂N₂O₄S₂ and a molecular weight of 541.52 g/mol. Its IUPAC name is 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide
• PubChem CID: 147205242
• Molecular Formula: C₂₄H₂₆Cl₂N₂O₄S₂
• Molecular Weight: 541.52 g/mol
• Exact Mass: 540.07
• IUPAC Name: 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide
• SMILES: COc1ccc(Cl)cc1C(=S)N(C)CC(=O)C(C)C(=O)CN(C)C(=S)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H26Cl2N2O4S2/c1-14(19(29)12-27(2)23(33)17-10-15(25)6-8-21(17)31-4)20(30)13-28(3)24(34)18-11-16(26)7-9-22(18)32-5/h6-11,14H,12-13H2,1-5H3
• InChIKey: CEDFJCZJZGSFRT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide?

The IUPAC name of 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide (CID 147205242) is 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide.

What is the SMILES notation for 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide?

The canonical SMILES for 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide is COc1ccc(Cl)cc1C(=S)N(C)CC(=O)C(C)C(=O)CN(C)C(=S)c1cc(Cl)ccc1OC.

What is the InChIKey of 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide?

The InChIKey is CEDFJCZJZGSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4S2/c1-14(19(29)12-27(2)23(33)17-10-15(25)6-8-21(17)31-4)20(30)13-28(3)24(34)18-11-16(26)7-9-22(18)32-5/h6-11,14H,12-13H2,1-5H3.

What are the key properties of 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide?

5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide has a molecular weight of 541.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide is sourced from PubChem (CID 147205242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147205242 — identifiers, structure, computed properties (public domain)

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