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

C21H14ClN3O3S2 — CID 57328789

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

2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 57328789) has the molecular formula C21H14ClN3O3S2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 57328789
• Molecular Formula: C21H14ClN3O3S2
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.02
• IUPAC Name: 2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)SC1=S
• InChI: InChI=1S/C21H14ClN3O3S2/c22-15-6-4-5-13(9-15)19-14(11-25(23-19)16-7-2-1-3-8-16)10-17-20(28)24(12-18(26)27)21(29)30-17/h1-11H,12H2,(H,26,27)/b17-10-
• InChIKey: XAFPIIQEWCRVCT-YVLHZVERSA-N
• XLogP: 4.48
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 57328789) is 2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)SC1=S.

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

The InChIKey is XAFPIIQEWCRVCT-YVLHZVERSA-N. The full InChI is InChI=1S/C21H14ClN3O3S2/c22-15-6-4-5-13(9-15)19-14(11-25(23-19)16-7-2-1-3-8-16)10-17-20(28)24(12-18(26)27)21(29)30-17/h1-11H,12H2,(H,26,27)/b17-10-.

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

2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 455.95 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 57328789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).