3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C25H18BrClN2O4S — CID 21227953

About 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21227953) has the molecular formula C25H18BrClN2O4S and a molecular weight of 557.85 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21227953
• Molecular Formula: C25H18BrClN2O4S
• Molecular Weight: 557.85 g/mol
• Exact Mass: 555.99
• IUPAC Name: 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)S/C1=N/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C25H18BrClN2O4S/c1-29-23(30)22(34-25(29)28-19-4-2-3-17(13-19)24(31)32)12-16-7-10-21(20(27)11-16)33-14-15-5-8-18(26)9-6-15/h2-13H,14H2,1H3,(H,31,32)/b22-12-,28-25+
• InChIKey: OQSSTHNUECSBBQ-NWNLVDRJSA-N
• XLogP: 6.61
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.85
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21227953) is 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)S/C1=N/c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is OQSSTHNUECSBBQ-NWNLVDRJSA-N. The full InChI is InChI=1S/C25H18BrClN2O4S/c1-29-23(30)22(34-25(29)28-19-4-2-3-17(13-19)24(31)32)12-16-7-10-21(20(27)11-16)33-14-15-5-8-18(26)9-6-15/h2-13H,14H2,1H3,(H,31,32)/b22-12-,28-25+.

What are the key properties of 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 557.85 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21227953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).