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

C32H30FN5O4S2 — CID 5266120

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

5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5266120) has the molecular formula C32H30FN5O4S2 and a molecular weight of 631.76 g/mol. Its IUPAC name is 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5266120
• Molecular Formula: C32H30FN5O4S2
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.17
• IUPAC Name: 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H30FN5O4S2/c1-3-10-37-29(36-13-11-35(12-14-36)23-7-5-22(33)6-8-23)24(20(2)25(17-34)30(37)39)16-28-31(40)38(32(43)44-28)18-21-4-9-26-27(15-21)42-19-41-26/h4-9,15-16H,3,10-14,18-19H2,1-2H3
• InChIKey: MSKUVTSUHCHRBH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 5266120) is 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is MSKUVTSUHCHRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O4S2/c1-3-10-37-29(36-13-11-35(12-14-36)23-7-5-22(33)6-8-23)24(20(2)25(17-34)30(37)39)16-28-31(40)38(32(43)44-28)18-21-4-9-26-27(15-21)42-19-41-26/h4-9,15-16H,3,10-14,18-19H2,1-2H3.

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

5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 631.76 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5266120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).