propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C32H28ClN3O5S — CID 126272921

About propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126272921) has the molecular formula C32H28ClN3O5S and a molecular weight of 602.11 g/mol. Its IUPAC name is propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126272921
• Molecular Formula: C32H28ClN3O5S
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.14
• IUPAC Name: propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)ccc1Cl
• InChI: InChI=1S/C32H28ClN3O5S/c1-3-15-41-31(39)25-16-22(13-14-26(25)33)34-29(37)19-36-30(38)28(42-32(36)40)17-24-20(2)35(18-21-9-5-4-6-10-21)27-12-8-7-11-23(24)27/h4-14,16-17H,3,15,18-19H2,1-2H3,(H,34,37)/b28-17-
• InChIKey: RGAREOLEUIPUTP-QRQIAZFYSA-N
• XLogP: 6.89
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	6.89
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 propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126272921) is propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

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

The canonical SMILES for propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)ccc1Cl.

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

The InChIKey is RGAREOLEUIPUTP-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H28ClN3O5S/c1-3-15-41-31(39)25-16-22(13-14-26(25)33)34-29(37)19-36-30(38)28(42-32(36)40)17-24-20(2)35(18-21-9-5-4-6-10-21)27-12-8-7-11-23(24)27/h4-14,16-17H,3,15,18-19H2,1-2H3,(H,34,37)/b28-17-.

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

propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 602.11 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126272921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).