3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C28H24N2O7S — CID 21227726

About 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21227726) has the molecular formula C28H24N2O7S and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21227726
• Molecular Formula: C28H24N2O7S
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.13
• IUPAC Name: 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C28H24N2O7S/c1-3-30-25(31)24(38-28(30)29-21-6-4-5-20(15-21)27(34)35)14-18-9-12-22(23(13-18)36-2)37-16-17-7-10-19(11-8-17)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)(H,34,35)/b24-14-,29-28+
• InChIKey: PCOFFCFDFPDRTK-SJZNRDSESA-N
• XLogP: 5.29
• TPSA: 125.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21227726) is 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1.

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

The InChIKey is PCOFFCFDFPDRTK-SJZNRDSESA-N. The full InChI is InChI=1S/C28H24N2O7S/c1-3-30-25(31)24(38-28(30)29-21-6-4-5-20(15-21)27(34)35)14-18-9-12-22(23(13-18)36-2)37-16-17-7-10-19(11-8-17)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)(H,34,35)/b24-14-,29-28+.

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

3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 532.57 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21227726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).