methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C27H19Cl2N3O3S — CID 137071864

About methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 137071864) has the molecular formula C27H19Cl2N3O3S and a molecular weight of 536.44 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 137071864
• Molecular Formula: C27H19Cl2N3O3S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.05
• IUPAC Name: methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)S2)cc1
• InChI: InChI=1S/C27H19Cl2N3O3S/c1-35-26(34)17-7-9-19(10-8-17)30-27-31-25(33)24(36-27)13-18-15-32(23-5-3-2-4-20(18)23)14-16-6-11-21(28)22(29)12-16/h2-13,15H,14H2,1H3,(H,30,31,33)/b24-13-
• InChIKey: XHVZFDYWOFFPPZ-CFRMEGHHSA-N
• XLogP: 6.67
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 137071864) is methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)S2)cc1.

What is the InChIKey of methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is XHVZFDYWOFFPPZ-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H19Cl2N3O3S/c1-35-26(34)17-7-9-19(10-8-17)30-27-31-25(33)24(36-27)13-18-15-32(23-5-3-2-4-20(18)23)14-16-6-11-21(28)22(29)12-16/h2-13,15H,14H2,1H3,(H,30,31,33)/b24-13-.

What are the key properties of methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 536.44 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 137071864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).