1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C21H22N4O3S2 — CID 23473241

About 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 23473241) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 23473241
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCn1c(NCc2ccco2)c(/C=C2\SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C21H22N4O3S2/c1-5-24-18(23-11-14-7-6-8-28-14)15(13(4)16(10-22)19(24)26)9-17-20(27)25(12(2)3)21(29)30-17/h6-9,12,23H,5,11H2,1-4H3/b17-9-
• InChIKey: MPGKGQZICQYUJF-MFOYZWKCSA-N
• XLogP: 3.86
• TPSA: 91.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 23473241) is 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The canonical SMILES for 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCn1c(NCc2ccco2)c(/C=C2\SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The InChIKey is MPGKGQZICQYUJF-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-5-24-18(23-11-14-7-6-8-28-14)15(13(4)16(10-22)19(24)26)9-17-20(27)25(12(2)3)21(29)30-17/h6-9,12,23H,5,11H2,1-4H3/b17-9-.

What are the key properties of 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 442.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-(furan-2-ylmethylamino)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 23473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).