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

C27H21BrCl2N2O5S — CID 21228621

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

methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 21228621) has the molecular formula C27H21BrCl2N2O5S and a molecular weight of 636.35 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 21228621
• Molecular Formula: C27H21BrCl2N2O5S
• Molecular Weight: 636.35 g/mol
• Exact Mass: 633.97
• IUPAC Name: methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C27H21BrCl2N2O5S/c1-32-25(33)23(38-27(32)31-19-8-5-16(6-9-19)26(34)36-3)12-15-10-20(28)24(22(11-15)35-2)37-14-17-4-7-18(29)13-21(17)30/h4-13H,14H2,1-3H3/b23-12-,31-27+
• InChIKey: IGQTUNRBOWGIAF-LNWFTCIHSA-N
• XLogP: 7.36
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.35
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
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 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 21228621) is methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)N2C)cc1.

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

The InChIKey is IGQTUNRBOWGIAF-LNWFTCIHSA-N. The full InChI is InChI=1S/C27H21BrCl2N2O5S/c1-32-25(33)23(38-27(32)31-19-8-5-16(6-9-19)26(34)36-3)12-15-10-20(28)24(22(11-15)35-2)37-14-17-4-7-18(29)13-21(17)30/h4-13H,14H2,1-3H3/b23-12-,31-27+.

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

methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 636.35 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 21228621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).