2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid

C₂₉H₂₅N₃O₃S₂ — CID 69423226

About 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid

2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid (PubChem CID 69423226) has the molecular formula C₂₉H₂₅N₃O₃S₂ and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid
• PubChem CID: 69423226
• Molecular Formula: C₂₉H₂₅N₃O₃S₂
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.13
• IUPAC Name: 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid
• SMILES: CCC(=Cc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1)C(=O)O
• InChI: InChI=1S/C29H25N3O3S2/c1-2-21(29(33)34)15-23-17-32(31-27(23)26-9-6-14-36-26)16-20-10-12-25(13-11-20)35-18-24-19-37-28(30-24)22-7-4-3-5-8-22/h3-15,17,19H,2,16,18H2,1H3,(H,33,34)
• InChIKey: FEMMTUOHYKQSAR-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid?

The IUPAC name of 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid (CID 69423226) is 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid.

What is the SMILES notation for 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid?

The canonical SMILES for 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid is CCC(=Cc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1)C(=O)O.

What is the InChIKey of 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid?

The InChIKey is FEMMTUOHYKQSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c1-2-21(29(33)34)15-23-17-32(31-27(23)26-9-6-14-36-26)16-20-10-12-25(13-11-20)35-18-24-19-37-28(30-24)22-7-4-3-5-8-22/h3-15,17,19H,2,16,18H2,1H3,(H,33,34).

What are the key properties of 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid?

2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 527.67 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 69423226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69423226 — identifiers, structure, computed properties (public domain)

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