N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C27H29N3O7S — CID 6173543

About N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 6173543) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 6173543
• Molecular Formula: C27H29N3O7S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.17
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C27H29N3O7S/c1-17-4-6-20(12-18(17)2)28-24(31)16-37-21-7-5-19(13-22(21)35-3)14-23-26(33)30(27(34)38-23)15-25(32)29-8-10-36-11-9-29/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,28,31)/b23-14-
• InChIKey: QJRRVOAVHRKXDU-UCQKPKSFSA-N
• XLogP: 3.22
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 6173543) is N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

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

The InChIKey is QJRRVOAVHRKXDU-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-17-4-6-20(12-18(17)2)28-24(31)16-37-21-7-5-19(13-22(21)35-3)14-23-26(33)30(27(34)38-23)15-25(32)29-8-10-36-11-9-29/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,28,31)/b23-14-.

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

N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 539.61 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 6173543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).