4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C30H25N3O4S2 — CID 6222752

About 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6222752) has the molecular formula C30H25N3O4S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6222752
• Molecular Formula: C30H25N3O4S2
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.13
• IUPAC Name: 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S
• InChI: InChI=1S/C30H25N3O4S2/c34-27(35)15-8-16-32-29(36)26(39-30(32)38)18-23-19-33(24-12-5-2-6-13-24)31-28(23)22-11-7-14-25(17-22)37-20-21-9-3-1-4-10-21/h1-7,9-14,17-19H,8,15-16,20H2,(H,34,35)/b26-18-
• InChIKey: MWFONRDNHGJWTM-ITYLOYPMSA-N
• XLogP: 6.18
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6222752) is 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S.

What is the InChIKey of 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is MWFONRDNHGJWTM-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H25N3O4S2/c34-27(35)15-8-16-32-29(36)26(39-30(32)38)18-23-19-33(24-12-5-2-6-13-24)31-28(23)22-11-7-14-25(17-22)37-20-21-9-3-1-4-10-21/h1-7,9-14,17-19H,8,15-16,20H2,(H,34,35)/b26-18-.

What are the key properties of 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 555.68 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).