5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile

C27H29FN4O2S2 — CID 5265529

About 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile

5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5265529) has the molecular formula C27H29FN4O2S2 and a molecular weight of 524.69 g/mol. Its IUPAC name is 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5265529
• Molecular Formula: C27H29FN4O2S2
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.17
• IUPAC Name: 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCC(C)CC2)c(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H29FN4O2S2/c1-4-11-31-24(30-12-9-17(2)10-13-30)21(18(3)22(15-29)25(31)33)14-23-26(34)32(27(35)36-23)16-19-5-7-20(28)8-6-19/h5-8,14,17H,4,9-13,16H2,1-3H3
• InChIKey: DLOGILFKHVSBPT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.22
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 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (CID 5265529) is 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCC(C)CC2)c(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is DLOGILFKHVSBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S2/c1-4-11-31-24(30-12-9-17(2)10-13-30)21(18(3)22(15-29)25(31)33)14-23-26(34)32(27(35)36-23)16-19-5-7-20(28)8-6-19/h5-8,14,17H,4,9-13,16H2,1-3H3.

What are the key properties of 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 524.69 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5265529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).