2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid

C29H22N4O4S2 — CID 171344444

About 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid

2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid (PubChem CID 171344444) has the molecular formula C29H22N4O4S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid
• PubChem CID: 171344444
• Molecular Formula: C29H22N4O4S2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.11
• IUPAC Name: 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid
• SMILES: Cc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3ccc(C(=O)NCC(=O)O)cc3)C2=O)c1
• InChI: InChI=1S/C29H22N4O4S2/c1-18-6-5-7-20(14-18)26-21(17-32(31-26)22-8-3-2-4-9-22)15-24-28(37)33(29(38)39-24)23-12-10-19(11-13-23)27(36)30-16-25(34)35/h2-15,17H,16H2,1H3,(H,30,36)(H,34,35)/b24-15-
• InChIKey: LQCGKRZXFCMSPP-IWIPYMOSSA-N
• XLogP: 5.07
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid (CID 171344444) is 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid is Cc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3ccc(C(=O)NCC(=O)O)cc3)C2=O)c1.

What is the InChIKey of 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid?

The InChIKey is LQCGKRZXFCMSPP-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H22N4O4S2/c1-18-6-5-7-20(14-18)26-21(17-32(31-26)22-8-3-2-4-9-22)15-24-28(37)33(29(38)39-24)23-12-10-19(11-13-23)27(36)30-16-25(34)35/h2-15,17H,16H2,1H3,(H,30,36)(H,34,35)/b24-15-.

What are the key properties of 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid?

2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid has a molecular weight of 554.65 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(5Z)-5-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 171344444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).