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

C27H30FN5O3S2 — CID 5266100

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

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5266100) has the molecular formula C27H30FN5O3S2 and a molecular weight of 555.70 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5266100
• Molecular Formula: C27H30FN5O3S2
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.18
• IUPAC Name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H30FN5O3S2/c1-4-9-32-24(31-12-10-30(11-13-31)20-7-5-19(28)6-8-20)21(18(2)22(17-29)25(32)34)16-23-26(35)33(14-15-36-3)27(37)38-23/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: SMJDUGWXPUXSJH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 5266100) is 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is SMJDUGWXPUXSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S2/c1-4-9-32-24(31-12-10-30(11-13-31)20-7-5-19(28)6-8-20)21(18(2)22(17-29)25(32)34)16-23-26(35)33(14-15-36-3)27(37)38-23/h5-8,16H,4,9-15H2,1-3H3.

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

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 555.70 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5266100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).