2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C18H18NO4S2- — CID 2718969

About 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 2718969) has the molecular formula C18H18NO4S2- and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• PubChem CID: 2718969
• Molecular Formula: C18H18NO4S2-
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.07
• IUPAC Name: 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• SMILES: O=C([O-])COc1cccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c1
• InChI: InChI=1S/C18H19NO4S2/c20-16(21)11-23-14-8-4-5-12(9-14)10-15-17(22)19(18(24)25-15)13-6-2-1-3-7-13/h4-5,8-10,13H,1-3,6-7,11H2,(H,20,21)/p-1/b15-10-
• InChIKey: XVDTWXMTENSYSD-GDNBJRDFSA-M
• XLogP: 2.35
• TPSA: 69.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	2.35
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The IUPAC name of 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 2718969) is 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

What is the SMILES notation for 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The canonical SMILES for 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is O=C([O-])COc1cccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c1.

What is the InChIKey of 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The InChIKey is XVDTWXMTENSYSD-GDNBJRDFSA-M. The full InChI is InChI=1S/C18H19NO4S2/c20-16(21)11-23-14-8-4-5-12(9-14)10-15-17(22)19(18(24)25-15)13-6-2-1-3-7-13/h4-5,8-10,13H,1-3,6-7,11H2,(H,20,21)/p-1/b15-10-.

What are the key properties of 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 376.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2718969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).