methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C24H23IN2O7S — CID 126275183

About methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126275183) has the molecular formula C24H23IN2O7S and a molecular weight of 610.43 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 126275183
• Molecular Formula: C24H23IN2O7S
• Molecular Weight: 610.43 g/mol
• Exact Mass: 610.03
• IUPAC Name: methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OC
• InChI: InChI=1S/C24H23IN2O7S/c1-13-5-14(2)7-16(6-13)26-20(28)11-27-23(30)19(35-24(27)31)10-15-8-17(25)22(18(9-15)32-3)34-12-21(29)33-4/h5-10H,11-12H2,1-4H3,(H,26,28)/b19-10-
• InChIKey: CWGJTVGVSMIXLX-GRSHGNNSSA-N
• XLogP: 4.14
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.43
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126275183) is methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OC.

What is the InChIKey of methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The InChIKey is CWGJTVGVSMIXLX-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H23IN2O7S/c1-13-5-14(2)7-16(6-13)26-20(28)11-27-23(30)19(35-24(27)31)10-15-8-17(25)22(18(9-15)32-3)34-12-21(29)33-4/h5-10H,11-12H2,1-4H3,(H,26,28)/b19-10-.

What are the key properties of methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 610.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126275183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).