methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C29H21BrClN3O7S — CID 126176603

About methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126176603) has the molecular formula C29H21BrClN3O7S and a molecular weight of 670.93 g/mol. Its IUPAC name is methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126176603
• Molecular Formula: C29H21BrClN3O7S
• Molecular Weight: 670.93 g/mol
• Exact Mass: 669.00
• IUPAC Name: methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C29H21BrClN3O7S/c1-39-23-10-18(9-21(30)26(23)41-15-17-5-3-16(13-32)4-6-17)11-24-27(36)34(29(38)42-24)14-25(35)33-19-7-8-22(31)20(12-19)28(37)40-2/h3-12H,14-15H2,1-2H3,(H,33,35)/b24-11+
• InChIKey: VIHQEEWVMWXVBN-BHGWPJFGSA-N
• XLogP: 6.02
• TPSA: 135.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126176603) is methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

What is the SMILES notation for methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The canonical SMILES for methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)C2=O)ccc1Cl.

What is the InChIKey of methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The InChIKey is VIHQEEWVMWXVBN-BHGWPJFGSA-N. The full InChI is InChI=1S/C29H21BrClN3O7S/c1-39-23-10-18(9-21(30)26(23)41-15-17-5-3-16(13-32)4-6-17)11-24-27(36)34(29(38)42-24)14-25(35)33-19-7-8-22(31)20(12-19)28(37)40-2/h3-12H,14-15H2,1-2H3,(H,33,35)/b24-11+.

What are the key properties of methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 670.93 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126176603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).