6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C23H22N4O3S2 — CID 18831389

About 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 18831389) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 18831389
• Molecular Formula: C23H22N4O3S2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.11
• IUPAC Name: 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(OC)cc2)SC1=S
• InChI: InChI=1S/C23H22N4O3S2/c1-5-10-27-22(29)19(32-23(27)31)11-17-14(2)18(12-24)21(28)26(3)20(17)25-13-15-6-8-16(30-4)9-7-15/h5-9,11,25H,1,10,13H2,2-4H3/b19-11+
• InChIKey: FNWULKPKNPYSDQ-YBFXNURJSA-N
• XLogP: 3.57
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	3.57
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': 'isolated_alkene', '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 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 18831389) is 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is C=CCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(OC)cc2)SC1=S.

What is the InChIKey of 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The InChIKey is FNWULKPKNPYSDQ-YBFXNURJSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-5-10-27-22(29)19(32-23(27)31)11-17-14(2)18(12-24)21(28)26(3)20(17)25-13-15-6-8-16(30-4)9-7-15/h5-9,11,25H,1,10,13H2,2-4H3/b19-11+.

What are the key properties of 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 18831389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).