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

C25H18ClFN2O3S2 — CID 126276125

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

N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126276125) has the molecular formula C25H18ClFN2O3S2 and a molecular weight of 513.02 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126276125
• Molecular Formula: C25H18ClFN2O3S2
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.04
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccccc1N1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c2)SC1=S
• InChI: InChI=1S/C25H18ClFN2O3S2/c1-15-5-2-3-8-21(15)29-24(31)22(34-25(29)33)12-16-6-4-7-18(11-16)32-14-23(30)28-17-9-10-20(27)19(26)13-17/h2-13H,14H2,1H3,(H,28,30)/b22-12-
• InChIKey: MPSRKGCFUAUFGI-UUYOSTAYSA-N
• XLogP: 6.21
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126276125) is N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccccc1N1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c2)SC1=S.

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

The InChIKey is MPSRKGCFUAUFGI-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H18ClFN2O3S2/c1-15-5-2-3-8-21(15)29-24(31)22(34-25(29)33)12-16-6-4-7-18(11-16)32-14-23(30)28-17-9-10-20(27)19(26)13-17/h2-13H,14H2,1H3,(H,28,30)/b22-12-.

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

N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 513.02 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[3-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126276125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).