(5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H31N3O2S2 — CID 40955841

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

(5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40955841) has the molecular formula C28H31N3O2S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is (5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 40955841
• Molecular Formula: C28H31N3O2S2
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.19
• IUPAC Name: (5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OC)c2)SC1=S
• InChI: InChI=1S/C28H31N3O2S2/c1-4-6-11-20(5-2)18-30-27(32)25(35-28(30)34)17-22-19-31(23-13-8-7-9-14-23)29-26(22)21-12-10-15-24(16-21)33-3/h7-10,12-17,19-20H,4-6,11,18H2,1-3H3/b25-17-/t20-/m1/s1
• InChIKey: BVMGPICDJGZAEX-AUFPJITRSA-N
• XLogP: 6.97
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
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 (5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40955841) is (5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OC)c2)SC1=S.

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

The InChIKey is BVMGPICDJGZAEX-AUFPJITRSA-N. The full InChI is InChI=1S/C28H31N3O2S2/c1-4-6-11-20(5-2)18-30-27(32)25(35-28(30)34)17-22-19-31(23-13-8-7-9-14-23)29-26(22)21-12-10-15-24(16-21)33-3/h7-10,12-17,19-20H,4-6,11,18H2,1-3H3/b25-17-/t20-/m1/s1.

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

(5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 505.71 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2R)-2-ethylhexyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40955841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).