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

C23H19IN2O9S — CID 126157431

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

methyl 2-[4-[(Z)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126157431) has the molecular formula C23H19IN2O9S and a molecular weight of 626.38 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[3-[2-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 126157431
• Molecular Formula: C23H19IN2O9S
• Molecular Weight: 626.38 g/mol
• Exact Mass: 625.99
• IUPAC Name: methyl 2-[4-[(Z)-[3-[2-(1,3-benzodioxol-5-ylamino)-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)Nc3ccc4c(c3)OCO4)C2=O)cc1OC
• InChI: InChI=1S/C23H19IN2O9S/c1-31-17-6-12(5-14(24)21(17)33-10-20(28)32-2)7-18-22(29)26(23(30)36-18)9-19(27)25-13-3-4-15-16(8-13)35-11-34-15/h3-8H,9-11H2,1-2H3,(H,25,27)/b18-7-
• InChIKey: GLRVGNWCHVSAMY-WSVATBPTSA-N
• XLogP: 3.26
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.38
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126157431) is methyl 2-[4-[(Z)-[3-[2-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-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)Nc3ccc4c(c3)OCO4)C2=O)cc1OC.

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

The InChIKey is GLRVGNWCHVSAMY-WSVATBPTSA-N. The full InChI is InChI=1S/C23H19IN2O9S/c1-31-17-6-12(5-14(24)21(17)33-10-20(28)32-2)7-18-22(29)26(23(30)36-18)9-19(27)25-13-3-4-15-16(8-13)35-11-34-15/h3-8H,9-11H2,1-2H3,(H,25,27)/b18-7-.

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

methyl 2-[4-[(Z)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 626.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126157431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).