(5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H27N3O2S2 — CID 27290779

About (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27290779) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 27290779
• Molecular Formula: C27H27N3O2S2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.15
• IUPAC Name: (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)c(C)c1
• InChI: InChI=1S/C27H27N3O2S2/c1-5-14-32-22-12-13-23(18(3)15-22)25-20(17-29(28-25)21-10-8-7-9-11-21)16-24-26(31)30(19(4)6-2)27(33)34-24/h5,7-13,15-17,19H,1,6,14H2,2-4H3/b24-16-/t19-/m0/s1
• InChIKey: ZYVVYAPJKDSTRA-UZXDDYOISA-N
• XLogP: 6.41
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	6.41
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': 'isolated_alkene', '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)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 27290779) is (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)c(C)c1.

What is the InChIKey of (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZYVVYAPJKDSTRA-UZXDDYOISA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-5-14-32-22-12-13-23(18(3)15-22)25-20(17-29(28-25)21-10-8-7-9-11-21)16-24-26(31)30(19(4)6-2)27(33)34-24/h5,7-13,15-17,19H,1,6,14H2,2-4H3/b24-16-/t19-/m0/s1.

What are the key properties of (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 489.67 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27290779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).