N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

C27H23N3O6S2 — CID 4098707

About N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (PubChem CID 4098707) has the molecular formula C27H23N3O6S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• PubChem CID: 4098707
• Molecular Formula: C27H23N3O6S2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.10
• IUPAC Name: N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NN2C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H23N3O6S2/c1-34-20-11-9-18(10-12-20)25(32)29-30-26(33)23(38-27(30)37)15-17-8-13-21(22(14-17)35-2)36-16-24(31)28-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: BZASUIHTRFMCRO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The IUPAC name of N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (CID 4098707) is N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The canonical SMILES for N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NN2C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)SC2=S)cc1.

What is the InChIKey of N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The InChIKey is BZASUIHTRFMCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6S2/c1-34-20-11-9-18(10-12-20)25(32)29-30-26(33)23(38-27(30)37)15-17-8-13-21(22(14-17)35-2)36-16-24(31)28-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,28,31)(H,29,32).

What are the key properties of N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide has a molecular weight of 549.63 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 4098707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).