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

C20H18ClNO2S2 — CID 126354646

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

(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126354646) has the molecular formula C20H18ClNO2S2 and a molecular weight of 403.96 g/mol. Its IUPAC name is (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126354646
• Molecular Formula: C20H18ClNO2S2
• Molecular Weight: 403.96 g/mol
• Exact Mass: 403.05
• IUPAC Name: (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)Oc1ccccc1/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C20H18ClNO2S2/c1-3-13(2)24-17-7-5-4-6-14(17)12-18-19(23)22(20(25)26-18)16-10-8-15(21)9-11-16/h4-13H,3H2,1-2H3/b18-12-/t13-/m1/s1
• InChIKey: SRIOMTFNRJGTJS-FDIDITGRSA-N
• XLogP: 5.92
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.96
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126354646) is (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)Oc1ccccc1/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O.

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

The InChIKey is SRIOMTFNRJGTJS-FDIDITGRSA-N. The full InChI is InChI=1S/C20H18ClNO2S2/c1-3-13(2)24-17-7-5-4-6-14(17)12-18-19(23)22(20(25)26-18)16-10-8-15(21)9-11-16/h4-13H,3H2,1-2H3/b18-12-/t13-/m1/s1.

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

(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 403.96 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126354646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).