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

C33H34FN5O3S2 — CID 5266148

About 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5266148) has the molecular formula C33H34FN5O3S2 and a molecular weight of 631.80 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5266148
• Molecular Formula: C33H34FN5O3S2
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.21
• IUPAC Name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-[2-(4-methoxyphenyl)ethyl]-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(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C33H34FN5O3S2/c1-4-14-38-30(37-18-16-36(17-19-37)25-9-7-24(34)8-10-25)27(22(2)28(21-35)31(38)40)20-29-32(41)39(33(43)44-29)15-13-23-5-11-26(42-3)12-6-23/h5-12,20H,4,13-19H2,1-3H3
• InChIKey: WZAIJBCGCMLVFI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	5.36
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-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 5266148) is 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-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(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is WZAIJBCGCMLVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O3S2/c1-4-14-38-30(37-18-16-36(17-19-37)25-9-7-24(34)8-10-25)27(22(2)28(21-35)31(38)40)20-29-32(41)39(33(43)44-29)15-13-23-5-11-26(42-3)12-6-23/h5-12,20H,4,13-19H2,1-3H3.

What are the key properties of 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 631.80 g/mol, XLogP of 5.36, 9 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-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5266148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).