(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C29H29NO4S2 — CID 41294392

About (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 41294392) has the molecular formula C29H29NO4S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 41294392
• Molecular Formula: C29H29NO4S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.15
• IUPAC Name: (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C29H29NO4S2/c1-4-20(2)22-11-13-24(14-12-22)33-16-17-34-25-15-10-21(18-26(25)32-3)19-27-28(31)30(29(35)36-27)23-8-6-5-7-9-23/h5-15,18-20H,4,16-17H2,1-3H3/b27-19-/t20-/m1/s1
• InChIKey: NWWIZPIJINAPDK-JYVDLOGNSA-N
• XLogP: 7.07
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	7.07
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': 'Aliphatic_long_chain', '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-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 41294392) is (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2OC)cc1.

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

The InChIKey is NWWIZPIJINAPDK-JYVDLOGNSA-N. The full InChI is InChI=1S/C29H29NO4S2/c1-4-20(2)22-11-13-24(14-12-22)33-16-17-34-25-15-10-21(18-26(25)32-3)19-27-28(31)30(29(35)36-27)23-8-6-5-7-9-23/h5-15,18-20H,4,16-17H2,1-3H3/b27-19-/t20-/m1/s1.

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

(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.69 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 41294392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).