2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid

C27H23ClN2O5S — CID 18850294

About 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid

2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid (PubChem CID 18850294) has the molecular formula C27H23ClN2O5S and a molecular weight of 523.01 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
• PubChem CID: 18850294
• Molecular Formula: C27H23ClN2O5S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.10
• IUPAC Name: 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
• SMILES: CCOc1cc(/C=C2\SC(N(C)c3ccccc3C(=O)O)=NC2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H23ClN2O5S/c1-3-34-23-14-18(10-13-22(23)35-16-17-8-11-19(28)12-9-17)15-24-25(31)29-27(36-24)30(2)21-7-5-4-6-20(21)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)/b24-15-
• InChIKey: CKBATUCSFNBZID-IWIPYMOSSA-N
• XLogP: 6.12
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?

The IUPAC name of 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid (CID 18850294) is 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid.

What is the SMILES notation for 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?

The canonical SMILES for 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid is CCOc1cc(/C=C2\SC(N(C)c3ccccc3C(=O)O)=NC2=O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?

The InChIKey is CKBATUCSFNBZID-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H23ClN2O5S/c1-3-34-23-14-18(10-13-22(23)35-16-17-8-11-19(28)12-9-17)15-24-25(31)29-27(36-24)30(2)21-7-5-4-6-20(21)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)/b24-15-.

What are the key properties of 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?

2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid has a molecular weight of 523.01 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid is sourced from PubChem (CID 18850294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).