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

C23H24ClNO4S2 — CID 29057533

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

(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 29057533) has the molecular formula C23H24ClNO4S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 29057533
• Molecular Formula: C23H24ClNO4S2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.08
• IUPAC Name: (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)NC3=O)cc2OC)cc1
• InChI: InChI=1S/C23H24ClNO4S2/c1-4-14(2)16-5-7-17(8-6-16)28-9-10-29-21-18(24)11-15(12-19(21)27-3)13-20-22(26)25-23(30)31-20/h5-8,11-14H,4,9-10H2,1-3H3,(H,25,26,30)/b20-13-/t14-/m1/s1
• InChIKey: IUWJUGVRSTYHEW-KELUXRKGSA-N
• XLogP: 5.81
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 29057533) is (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-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-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)NC3=O)cc2OC)cc1.

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

The InChIKey is IUWJUGVRSTYHEW-KELUXRKGSA-N. The full InChI is InChI=1S/C23H24ClNO4S2/c1-4-14(2)16-5-7-17(8-6-16)28-9-10-29-21-18(24)11-15(12-19(21)27-3)13-20-22(26)25-23(30)31-20/h5-8,11-14H,4,9-10H2,1-3H3,(H,25,26,30)/b20-13-/t14-/m1/s1.

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

(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.04 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 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-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 29057533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).