(2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid

C26H24FN3O4S2 — CID 71575605

About (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid

(2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (PubChem CID 71575605) has the molecular formula C26H24FN3O4S2 and a molecular weight of 525.63 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
• PubChem CID: 71575605
• Molecular Formula: C26H24FN3O4S2
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.12
• IUPAC Name: (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
• SMILES: CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)SC1=S
• InChI: InChI=1S/C26H24FN3O4S2/c1-4-15(2)22(25(32)33)29-23(31)21(36-26(29)35)14-20-16(3)28-30(18-8-6-5-7-9-18)24(20)34-19-12-10-17(27)11-13-19/h5-15,22H,4H2,1-3H3,(H,32,33)/b21-14-/t15?,22-/m0/s1
• InChIKey: IEPOGYRIZIJSSB-YEQYKJMHSA-N
• XLogP: 5.81
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	5.81
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 (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?

The IUPAC name of (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (CID 71575605) is (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)SC1=S.

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

The InChIKey is IEPOGYRIZIJSSB-YEQYKJMHSA-N. The full InChI is InChI=1S/C26H24FN3O4S2/c1-4-15(2)22(25(32)33)29-23(31)21(36-26(29)35)14-20-16(3)28-30(18-8-6-5-7-9-18)24(20)34-19-12-10-17(27)11-13-19/h5-15,22H,4H2,1-3H3,(H,32,33)/b21-14-/t15?,22-/m0/s1.

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

(2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid has a molecular weight of 525.63 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 71575605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).