methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C30H23Cl2N3O5S — CID 126270186

About methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126270186) has the molecular formula C30H23Cl2N3O5S and a molecular weight of 608.50 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126270186
• Molecular Formula: C30H23Cl2N3O5S
• Molecular Weight: 608.50 g/mol
• Exact Mass: 607.07
• IUPAC Name: methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C2=O)ccc1Cl
• InChI: InChI=1S/C30H23Cl2N3O5S/c1-17-21(20-8-4-6-10-25(20)34(17)15-18-7-3-5-9-23(18)31)14-26-28(37)35(30(39)41-26)16-27(36)33-19-11-12-24(32)22(13-19)29(38)40-2/h3-14H,15-16H2,1-2H3,(H,33,36)/b26-14-
• InChIKey: KCXPMXFRSCQBNS-WGARJPEWSA-N
• XLogP: 6.77
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.50
LogP ≤ 5	6.77
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 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126270186) is methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C2=O)ccc1Cl.

What is the InChIKey of methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is KCXPMXFRSCQBNS-WGARJPEWSA-N. The full InChI is InChI=1S/C30H23Cl2N3O5S/c1-17-21(20-8-4-6-10-25(20)34(17)15-18-7-3-5-9-23(18)31)14-26-28(37)35(30(39)41-26)16-27(36)33-19-11-12-24(32)22(13-19)29(38)40-2/h3-14H,15-16H2,1-2H3,(H,33,36)/b26-14-.

What are the key properties of methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 608.50 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).