N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C26H20ClFN2O5S2 — CID 126254875

About N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126254875) has the molecular formula C26H20ClFN2O5S2 and a molecular weight of 559.04 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126254875
• Molecular Formula: C26H20ClFN2O5S2
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.05
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(F)c(Cl)c4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C26H20ClFN2O5S2/c1-33-18-7-5-17(6-8-18)30-25(32)23(37-26(30)36)12-15-3-10-21(22(11-15)34-2)35-14-24(31)29-16-4-9-20(28)19(27)13-16/h3-13H,14H2,1-2H3,(H,29,31)/b23-12-
• InChIKey: IAVGAKHFNVOJFV-FMCGGJTJSA-N
• XLogP: 5.92
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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 N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126254875) is N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(F)c(Cl)c4)c(OC)c3)SC2=S)cc1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is IAVGAKHFNVOJFV-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H20ClFN2O5S2/c1-33-18-7-5-17(6-8-18)30-25(32)23(37-26(30)36)12-15-3-10-21(22(11-15)34-2)35-14-24(31)29-16-4-9-20(28)19(27)13-16/h3-13H,14H2,1-2H3,(H,29,31)/b23-12-.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 559.04 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126254875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).