(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO3S2 — CID 126345635

About (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345635) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126345635
• Molecular Formula: C21H21NO3S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.10
• IUPAC Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1
• InChI: InChI=1S/C21H21NO3S2/c1-4-14(2)25-16-11-9-15(10-12-16)13-19-20(23)22(21(26)27-19)17-7-5-6-8-18(17)24-3/h5-14H,4H2,1-3H3/b19-13-/t14-/m0/s1
• InChIKey: JFRPZFXMEIANMT-QIQQCEGHSA-N
• XLogP: 5.28
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	5.28
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)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345635) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1.

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

The InChIKey is JFRPZFXMEIANMT-QIQQCEGHSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-4-14(2)25-16-11-9-15(10-12-16)13-19-20(23)22(21(26)27-19)17-7-5-6-8-18(17)24-3/h5-14H,4H2,1-3H3/b19-13-/t14-/m0/s1.

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

(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).