butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C34H29ClN2O6S — CID 126169387

About butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126169387) has the molecular formula C34H29ClN2O6S and a molecular weight of 629.13 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126169387
• Molecular Formula: C34H29ClN2O6S
• Molecular Weight: 629.13 g/mol
• Exact Mass: 628.14
• IUPAC Name: butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccccc4)ccc4ccccc34)C2=O)ccc1Cl
• InChI: InChI=1S/C34H29ClN2O6S/c1-2-3-17-42-33(40)27-18-24(14-15-28(27)35)36-31(38)20-37-32(39)30(44-34(37)41)19-26-25-12-8-7-11-23(25)13-16-29(26)43-21-22-9-5-4-6-10-22/h4-16,18-19H,2-3,17,20-21H2,1H3,(H,36,38)/b30-19+
• InChIKey: LWGXVOHGKMQYLB-NDZAJKAJSA-N
• XLogP: 7.70
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.13
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126169387) is butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccccc4)ccc4ccccc34)C2=O)ccc1Cl.

What is the InChIKey of butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is LWGXVOHGKMQYLB-NDZAJKAJSA-N. The full InChI is InChI=1S/C34H29ClN2O6S/c1-2-3-17-42-33(40)27-18-24(14-15-28(27)35)36-31(38)20-37-32(39)30(44-34(37)41)19-26-25-12-8-7-11-23(25)13-16-29(26)43-21-22-9-5-4-6-10-22/h4-16,18-19H,2-3,17,20-21H2,1H3,(H,36,38)/b30-19+.

What are the key properties of butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 629.13 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126169387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).