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

C21H17NO6S2 — CID 126345002

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

ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126345002) has the molecular formula C21H17NO6S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126345002
• Molecular Formula: C21H17NO6S2
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.05
• IUPAC Name: ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1
• InChI: InChI=1S/C21H17NO6S2/c1-2-25-19(23)11-26-15-6-3-13(4-7-15)9-18-20(24)22(21(29)30-18)14-5-8-16-17(10-14)28-12-27-16/h3-10H,2,11-12H2,1H3/b18-9-
• InChIKey: PVRPHTUTDCEJGV-NVMNQCDNSA-N
• XLogP: 3.76
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126345002) is ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1.

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

The InChIKey is PVRPHTUTDCEJGV-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H17NO6S2/c1-2-25-19(23)11-26-15-6-3-13(4-7-15)9-18-20(24)22(21(29)30-18)14-5-8-16-17(10-14)28-12-27-16/h3-10H,2,11-12H2,1H3/b18-9-.

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

ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 443.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126345002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).