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

C27H30FN5O2S2 — CID 6316203

IUPAC5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S
InChIInChI=1S/C27H30FN5O2S2/c1-4-6-11-33-26(35)23(37-27(33)36)16-21-18(3)22(17-29)25(34)32(5-2)24(21)31-14-12-30(13-15-31)20-9-7-19(28)8-10-20/h7-10,16H,4-6,11-15H2,1-3H3/b23-16-
InChIKeyMWRLOFYWGLUQAV-KQWNVCNZSA-N
MW539.70 g/mol
LogP4.52
Rot. Bonds7

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

5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6316203) has the molecular formula C27H30FN5O2S2 and a molecular weight of 539.70 g/mol. Its IUPAC name is 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID6316203
Molecular FormulaC27H30FN5O2S2
Molecular Weight539.70 g/mol
Exact Mass539.18
IUPAC Name5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S
InChIInChI=1S/C27H30FN5O2S2/c1-4-6-11-33-26(35)23(37-27(33)36)16-21-18(3)22(17-29)25(34)32(5-2)24(21)31-14-12-30(13-15-31)20-9-7-19(28)8-10-20/h7-10,16H,4-6,11-15H2,1-3H3/b23-16-
InChIKeyMWRLOFYWGLUQAV-KQWNVCNZSA-N
XLogP4.52
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 23429440
5-[(3-butyl-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 5266084
6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 6317102
6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 5266087
5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 6316096
1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 23430741
5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 6315581
1-ethyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316222
6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23430728
3-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23430726
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5266101
1-ethyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 23429364

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6316203) is 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S.
What is the InChIKey of 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is MWRLOFYWGLUQAV-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H30FN5O2S2/c1-4-6-11-33-26(35)23(37-27(33)36)16-21-18(3)22(17-29)25(34)32(5-2)24(21)31-14-12-30(13-15-31)20-9-7-19(28)8-10-20/h7-10,16H,4-6,11-15H2,1-3H3/b23-16-.
What are the key properties of 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 539.70 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6316203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).