2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C28H23Cl2N3O5S2 — CID 126155975

About 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126155975) has the molecular formula C28H23Cl2N3O5S2 and a molecular weight of 616.55 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 126155975
• Molecular Formula: C28H23Cl2N3O5S2
• Molecular Weight: 616.55 g/mol
• Exact Mass: 615.05
• IUPAC Name: 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H23Cl2N3O5S2/c1-3-37-23-12-17(8-10-22(23)38-15-25(34)31-19-6-4-5-18(29)14-19)13-24-27(36)33(28(39)40-24)32-26(35)20-9-7-16(2)11-21(20)30/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35)/b24-13+
• InChIKey: NOFKYGISCVMVID-ZMOGYAJESA-N
• XLogP: 6.26
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.55
LogP ≤ 5	6.26
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-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126155975) is 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The InChIKey is NOFKYGISCVMVID-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H23Cl2N3O5S2/c1-3-37-23-12-17(8-10-22(23)38-15-25(34)31-19-6-4-5-18(29)14-19)13-24-27(36)33(28(39)40-24)32-26(35)20-9-7-16(2)11-21(20)30/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35)/b24-13+.

What are the key properties of 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 616.55 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126155975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).