methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C16H14N2O5S — CID 7324541

IUPACmethyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\Cc2ccco2)N(Cc2ccco2)C1=O
InChIInChI=1S/C16H14N2O5S/c1-21-14(19)8-13-15(20)18(10-12-5-3-7-23-12)16(24-13)17-9-11-4-2-6-22-11/h2-8H,9-10H2,1H3/b13-8+,17-16-
InChIKeyXOFJRAOTTUOJLR-NINYVLCNSA-N
MW346.36 g/mol
LogP2.56
Rot. Bonds5

About methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 7324541) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID7324541
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namemethyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\Cc2ccco2)N(Cc2ccco2)C1=O
InChIInChI=1S/C16H14N2O5S/c1-21-14(19)8-13-15(20)18(10-12-5-3-7-23-12)16(24-13)17-9-11-4-2-6-22-11/h2-8H,9-10H2,1H3/b13-8+,17-16-
InChIKeyXOFJRAOTTUOJLR-NINYVLCNSA-N
XLogP2.56
TPSA85.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 7324541) is methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\Cc2ccco2)N(Cc2ccco2)C1=O.
What is the InChIKey of methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is XOFJRAOTTUOJLR-NINYVLCNSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-21-14(19)8-13-15(20)18(10-12-5-3-7-23-12)16(24-13)17-9-11-4-2-6-22-11/h2-8H,9-10H2,1H3/b13-8+,17-16-.
What are the key properties of methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 346.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 7324541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).