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

C27H24N2O6S2 — CID 126254604

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

2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide (PubChem CID 126254604) has the molecular formula C27H24N2O6S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 126254604
• Molecular Formula: C27H24N2O6S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.11
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(OC)c4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H24N2O6S2/c1-32-20-10-8-19(9-11-20)29-26(31)24(37-27(29)36)14-17-7-12-22(23(13-17)34-3)35-16-25(30)28-18-5-4-6-21(15-18)33-2/h4-15H,16H2,1-3H3,(H,28,30)/b24-14-
• InChIKey: GKFLTXBEDZXMLZ-OYKKKHCWSA-N
• XLogP: 5.14
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide (CID 126254604) is 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide is COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(OC)c4)c(OC)c3)SC2=S)cc1.

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

The InChIKey is GKFLTXBEDZXMLZ-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H24N2O6S2/c1-32-20-10-8-19(9-11-20)29-26(31)24(37-27(29)36)14-17-7-12-22(23(13-17)34-3)35-16-25(30)28-18-5-4-6-21(15-18)33-2/h4-15H,16H2,1-3H3,(H,28,30)/b24-14-.

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

2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide has a molecular weight of 536.63 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 126254604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).