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

C33H34FN5O3S2 — CID 6318042

About 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6318042) has the molecular formula C33H34FN5O3S2 and a molecular weight of 631.80 g/mol. Its IUPAC name is 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6318042
• Molecular Formula: C33H34FN5O3S2
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.21
• IUPAC Name: 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C33H34FN5O3S2/c1-4-5-14-38-30(37-17-15-36(16-18-37)28-9-7-6-8-27(28)34)25(22(2)26(20-35)31(38)40)19-29-32(41)39(33(43)44-29)21-23-10-12-24(42-3)13-11-23/h6-13,19H,4-5,14-18,21H2,1-3H3/b29-19-
• InChIKey: RLBKNRQDPOLORO-CEUNXORHSA-N
• XLogP: 5.70
• 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	5.70
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 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6318042) is 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is RLBKNRQDPOLORO-CEUNXORHSA-N. The full InChI is InChI=1S/C33H34FN5O3S2/c1-4-5-14-38-30(37-17-15-36(16-18-37)28-9-7-6-8-27(28)34)25(22(2)26(20-35)31(38)40)19-29-32(41)39(33(43)44-29)21-23-10-12-24(42-3)13-11-23/h6-13,19H,4-5,14-18,21H2,1-3H3/b29-19-.

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

1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 631.80 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6318042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).