3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide

C25H25Cl3N2O4S2 — CID 46495127

About 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide

3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide (PubChem CID 46495127) has the molecular formula C25H25Cl3N2O4S2 and a molecular weight of 587.98 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide
• PubChem CID: 46495127
• Molecular Formula: C25H25Cl3N2O4S2
• Molecular Weight: 587.98 g/mol
• Exact Mass: 586.03
• IUPAC Name: 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc3)SC2=S)cc1
• InChI: InChI=1S/C25H25Cl3N2O4S2/c1-4-33-18-11-7-17(8-12-18)30-22(32)20(36-24(30)35)14-16-5-9-19(10-6-16)34-23(25(26,27)28)29-21(31)13-15(2)3/h5-12,14-15,23H,4,13H2,1-3H3,(H,29,31)/b20-14+
• InChIKey: PSXJEXWOUBNGIT-XSFVSMFZSA-N
• XLogP: 6.73
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.98
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide?

The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide (CID 46495127) is 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide.

What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide?

The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide is CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc3)SC2=S)cc1.

What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide?

The InChIKey is PSXJEXWOUBNGIT-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H25Cl3N2O4S2/c1-4-33-18-11-7-17(8-12-18)30-22(32)20(36-24(30)35)14-16-5-9-19(10-6-16)34-23(25(26,27)28)29-21(31)13-15(2)3/h5-12,14-15,23H,4,13H2,1-3H3,(H,29,31)/b20-14+.

What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide?

3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide has a molecular weight of 587.98 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2,2,2-trichloro-1-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide is sourced from PubChem (CID 46495127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).