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

C13H16N2O4S2 — CID 130327970

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

ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 130327970) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 130327970
• Molecular Formula: C13H16N2O4S2
• Molecular Weight: 328.42 g/mol
• Exact Mass: 328.06
• IUPAC Name: ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)/C(=C\C=C2/OCCN2C)SC1=S
• InChI: InChI=1S/C13H16N2O4S2/c1-3-18-11(16)8-15-12(17)9(21-13(15)20)4-5-10-14(2)6-7-19-10/h4-5H,3,6-8H2,1-2H3/b9-4+,10-5-
• InChIKey: AHEDMOVOXUMDHC-FTBRZUGYSA-N
• XLogP: 1.10
• TPSA: 59.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.42
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 130327970) is ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)/C(=C\C=C2/OCCN2C)SC1=S.

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

The InChIKey is AHEDMOVOXUMDHC-FTBRZUGYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-3-18-11(16)8-15-12(17)9(21-13(15)20)4-5-10-14(2)6-7-19-10/h4-5H,3,6-8H2,1-2H3/b9-4+,10-5-.

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

ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 328.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 130327970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).