ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate

C23H27ClN2O7S — CID 5042220

About ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate

ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 5042220) has the molecular formula C23H27ClN2O7S and a molecular weight of 511.00 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
• PubChem CID: 5042220
• Molecular Formula: C23H27ClN2O7S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.12
• IUPAC Name: ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1OC
• InChI: InChI=1S/C23H27ClN2O7S/c1-3-32-20(28)14-33-21-16(24)10-15(11-17(21)31-2)12-18-22(29)26(23(30)34-18)13-19(27)25-8-6-4-5-7-9-25/h10-12H,3-9,13-14H2,1-2H3
• InChIKey: JQNOWIUQVZIGAF-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
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 ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate (CID 5042220) is ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate?

The InChIKey is JQNOWIUQVZIGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O7S/c1-3-32-20(28)14-33-21-16(24)10-15(11-17(21)31-2)12-18-22(29)26(23(30)34-18)13-19(27)25-8-6-4-5-7-9-25/h10-12H,3-9,13-14H2,1-2H3.

What are the key properties of ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate?

ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 511.00 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 5042220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).