[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

C27H21N3O5S2 — CID 126212302

About [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 126212302) has the molecular formula C27H21N3O5S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
• PubChem CID: 126212302
• Molecular Formula: C27H21N3O5S2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.09
• IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)cc2)cc1
• InChI: InChI=1S/C27H21N3O5S2/c1-17-7-13-21(14-8-17)28-23(31)16-35-26(34)20-11-9-18(10-12-20)15-22-25(33)30(27(36)37-22)29-24(32)19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,28,31)(H,29,32)/b22-15-
• InChIKey: MFVNPHFXRVSXED-JCMHNJIXSA-N
• XLogP: 4.34
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 126212302) is [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)cc2)cc1.

What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The InChIKey is MFVNPHFXRVSXED-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H21N3O5S2/c1-17-7-13-21(14-8-17)28-23(31)16-35-26(34)20-11-9-18(10-12-20)15-22-25(33)30(27(36)37-22)29-24(32)19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,28,31)(H,29,32)/b22-15-.

What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?

[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 531.62 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 126212302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).