(5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H30FN3OS2 — CID 27349588

About (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27349588) has the molecular formula C28H30FN3OS2 and a molecular weight of 507.70 g/mol. Its IUPAC name is (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 27349588
• Molecular Formula: C28H30FN3OS2
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.18
• IUPAC Name: (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S
• InChI: InChI=1S/C28H30FN3OS2/c1-4-6-10-20(5-2)17-31-27(33)25(35-28(31)34)16-22-18-32(23-11-8-7-9-12-23)30-26(22)21-14-13-19(3)24(29)15-21/h7-9,11-16,18,20H,4-6,10,17H2,1-3H3/b25-16-/t20-/m0/s1
• InChIKey: QVCFOVCSIKGCQD-HBAFHOPNSA-N
• XLogP: 7.40
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 27349588) is (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S.

What is the InChIKey of (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QVCFOVCSIKGCQD-HBAFHOPNSA-N. The full InChI is InChI=1S/C28H30FN3OS2/c1-4-6-10-20(5-2)17-31-27(33)25(35-28(31)34)16-22-18-32(23-11-8-7-9-12-23)30-26(22)21-14-13-19(3)24(29)15-21/h7-9,11-16,18,20H,4-6,10,17H2,1-3H3/b25-16-/t20-/m0/s1.

What are the key properties of (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 507.70 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2S)-2-ethylhexyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27349588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).