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

C22H20Cl2N2O4S2 — CID 126265227

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

N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126265227) has the molecular formula C22H20Cl2N2O4S2 and a molecular weight of 511.45 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126265227
• Molecular Formula: C22H20Cl2N2O4S2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.02
• IUPAC Name: N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COCCCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c2)SC1=S
• InChI: InChI=1S/C22H20Cl2N2O4S2/c1-29-9-3-8-26-21(28)19(32-22(26)31)11-14-4-2-5-16(10-14)30-13-20(27)25-18-7-6-15(23)12-17(18)24/h2,4-7,10-12H,3,8-9,13H2,1H3,(H,25,27)/b19-11-
• InChIKey: ZFEYASXGPCPXBI-ODLFYWEKSA-N
• XLogP: 5.25
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	5.25
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': 'Aliphatic_long_chain', '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-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126265227) is N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COCCCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c2)SC1=S.

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

The InChIKey is ZFEYASXGPCPXBI-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4S2/c1-29-9-3-8-26-21(28)19(32-22(26)31)11-14-4-2-5-16(10-14)30-13-20(27)25-18-7-6-15(23)12-17(18)24/h2,4-7,10-12H,3,8-9,13H2,1H3,(H,25,27)/b19-11-.

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

N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 511.45 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-2-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126265227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).