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

C25H21ClN2O5S2 — CID 126274697

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

N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126274697) has the molecular formula C25H21ClN2O5S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126274697
• Molecular Formula: C25H21ClN2O5S2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.06
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C25H21ClN2O5S2/c1-15-5-7-17(12-19(15)26)27-23(29)14-33-20-8-6-16(10-21(20)31-2)11-22-24(30)28(25(34)35-22)13-18-4-3-9-32-18/h3-12H,13-14H2,1-2H3,(H,27,29)/b22-11-
• InChIKey: VEEJSEGHUXJEJM-JJFYIABZSA-N
• XLogP: 5.67
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.67
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-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126274697) is N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is VEEJSEGHUXJEJM-JJFYIABZSA-N. The full InChI is InChI=1S/C25H21ClN2O5S2/c1-15-5-7-17(12-19(15)26)27-23(29)14-33-20-8-6-16(10-21(20)31-2)11-22-24(30)28(25(34)35-22)13-18-4-3-9-32-18/h3-12H,13-14H2,1-2H3,(H,27,29)/b22-11-.

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

N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 529.04 g/mol, XLogP of 5.67, 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-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126274697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).