methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C27H20BrClN2O6S — CID 126167535

About methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126167535) has the molecular formula C27H20BrClN2O6S and a molecular weight of 615.89 g/mol. Its IUPAC name is methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126167535
• Molecular Formula: C27H20BrClN2O6S
• Molecular Weight: 615.89 g/mol
• Exact Mass: 613.99
• IUPAC Name: methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)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)ccc3OCc3ccccc3)C2=O)ccc1Cl
• InChI: InChI=1S/C27H20BrClN2O6S/c1-36-26(34)20-13-19(8-9-21(20)29)30-24(32)14-31-25(33)23(38-27(31)35)12-17-11-18(28)7-10-22(17)37-15-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,30,32)/b23-12-
• InChIKey: ZWNAUFOMICBWOD-FMCGGJTJSA-N
• XLogP: 6.14
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.89
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126167535) is methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

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

The canonical SMILES for methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)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)ccc3OCc3ccccc3)C2=O)ccc1Cl.

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

The InChIKey is ZWNAUFOMICBWOD-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H20BrClN2O6S/c1-36-26(34)20-13-19(8-9-21(20)29)30-24(32)14-31-25(33)23(38-27(31)35)12-17-11-18(28)7-10-22(17)37-15-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,30,32)/b23-12-.

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

methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 615.89 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126167535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).