methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

C25H17Cl2N3O4S — CID 137156049

About methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 137156049) has the molecular formula C25H17Cl2N3O4S and a molecular weight of 526.40 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 137156049
• Molecular Formula: C25H17Cl2N3O4S
• Molecular Weight: 526.40 g/mol
• Exact Mass: 525.03
• IUPAC Name: methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(Cn2cc(/C=C3\S/C(=N/c4ccc(Cl)c(Cl)c4)NC3=O)c3ccccc32)o1
• InChI: InChI=1S/C25H17Cl2N3O4S/c1-33-24(32)21-9-7-16(34-21)13-30-12-14(17-4-2-3-5-20(17)30)10-22-23(31)29-25(35-22)28-15-6-8-18(26)19(27)11-15/h2-12H,13H2,1H3,(H,28,29,31)/b22-10-
• InChIKey: QHZKEXLPNDZRCC-YVNNLAQVSA-N
• XLogP: 6.27
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 137156049) is methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C3\S/C(=N/c4ccc(Cl)c(Cl)c4)NC3=O)c3ccccc32)o1.

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

The InChIKey is QHZKEXLPNDZRCC-YVNNLAQVSA-N. The full InChI is InChI=1S/C25H17Cl2N3O4S/c1-33-24(32)21-9-7-16(34-21)13-30-12-14(17-4-2-3-5-20(17)30)10-22-23(31)29-25(35-22)28-15-6-8-18(26)19(27)11-15/h2-12H,13H2,1H3,(H,28,29,31)/b22-10-.

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

methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 526.40 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 137156049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).