methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C20H17Cl2N3O5S — CID 41242546

About methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 41242546) has the molecular formula C20H17Cl2N3O5S and a molecular weight of 482.35 g/mol. Its IUPAC name is methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
• PubChem CID: 41242546
• Molecular Formula: C20H17Cl2N3O5S
• Molecular Weight: 482.35 g/mol
• Exact Mass: 481.03
• IUPAC Name: methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(Cl)c(O)c(Cl)c3)N(C)C2=O)cc1
• InChI: InChI=1S/C20H17Cl2N3O5S/c1-25-18(28)15(31-20(25)24-12-7-13(21)17(27)14(22)8-12)9-16(26)23-11-5-3-10(4-6-11)19(29)30-2/h3-8,15,27H,9H2,1-2H3,(H,23,26)/b24-20-/t15-/m0/s1
• InChIKey: YURDGMBNYOLKSO-FBMGRCJOSA-N
• XLogP: 4.08
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.35
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 41242546) is methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(Cl)c(O)c(Cl)c3)N(C)C2=O)cc1.

What is the InChIKey of methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The InChIKey is YURDGMBNYOLKSO-FBMGRCJOSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5S/c1-25-18(28)15(31-20(25)24-12-7-13(21)17(27)14(22)8-12)9-16(26)23-11-5-3-10(4-6-11)19(29)30-2/h3-8,15,27H,9H2,1-2H3,(H,23,26)/b24-20-/t15-/m0/s1.

What are the key properties of methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 482.35 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41242546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).