methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

C21H17Cl2N3O5S — CID 71967135

About methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 71967135) has the molecular formula C21H17Cl2N3O5S and a molecular weight of 494.36 g/mol. Its IUPAC name is methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 71967135
• Molecular Formula: C21H17Cl2N3O5S
• Molecular Weight: 494.36 g/mol
• Exact Mass: 493.03
• IUPAC Name: methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)nc1C
• InChI: InChI=1S/C21H17Cl2N3O5S/c1-11-18(20(28)30-3)32-21(25-11)26-24-10-12-4-7-16(17(8-12)29-2)31-19(27)14-6-5-13(22)9-15(14)23/h4-10H,1-3H3,(H,25,26)
• InChIKey: PIGFNQVACSZRJM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.36
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 71967135) is methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)nc1C.

What is the InChIKey of methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is PIGFNQVACSZRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5S/c1-11-18(20(28)30-3)32-21(25-11)26-24-10-12-4-7-16(17(8-12)29-2)31-19(27)14-6-5-13(22)9-15(14)23/h4-10H,1-3H3,(H,25,26).

What are the key properties of methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 494.36 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71967135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).