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

C20H20N4O5S3 — CID 6197389

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

2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 6197389) has the molecular formula C20H20N4O5S3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 6197389
• Molecular Formula: C20H20N4O5S3
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.06
• IUPAC Name: 2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)ccc1OCC(=O)Nc1nccs1
• InChI: InChI=1S/C20H20N4O5S3/c1-27-15-10-13(2-3-14(15)29-12-17(25)22-19-21-4-9-31-19)11-16-18(26)24(20(30)32-16)23-5-7-28-8-6-23/h2-4,9-11H,5-8,12H2,1H3,(H,21,22,25)/b16-11-
• InChIKey: NXMAPZCENNLJJT-WJDWOHSUSA-N
• XLogP: 2.62
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide (CID 6197389) is 2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide is COc1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)ccc1OCC(=O)Nc1nccs1.

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

The InChIKey is NXMAPZCENNLJJT-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H20N4O5S3/c1-27-15-10-13(2-3-14(15)29-12-17(25)22-19-21-4-9-31-19)11-16-18(26)24(20(30)32-16)23-5-7-28-8-6-23/h2-4,9-11H,5-8,12H2,1H3,(H,21,22,25)/b16-11-.

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

2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 492.60 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 6197389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).