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

C34H44FN5O2S2 — CID 6315581

IUPAC5-[(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
SMILESCCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S
InChIInChI=1S/C34H44FN5O2S2/c1-4-5-6-7-8-9-10-11-12-13-18-40-33(42)30(44-34(40)43)23-28-25(2)29(24-36)32(41)37(3)31(28)39-21-19-38(20-22-39)27-16-14-26(35)15-17-27/h14-17,23H,4-13,18-22H2,1-3H3/b30-23-
InChIKeyMFQYLQVDQUNDQD-WMMMYUQOSA-N
MW637.89 g/mol
LogP7.15
Rot. Bonds14

About 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

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 (PubChem CID 6315581) has the molecular formula C34H44FN5O2S2 and a molecular weight of 637.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID6315581
Molecular FormulaC34H44FN5O2S2
Molecular Weight637.89 g/mol
Exact Mass637.29
IUPAC Name5-[(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
SMILESCCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S
InChIInChI=1S/C34H44FN5O2S2/c1-4-5-6-7-8-9-10-11-12-13-18-40-33(42)30(44-34(40)43)23-28-25(2)29(24-36)32(41)37(3)31(28)39-21-19-38(20-22-39)27-16-14-26(35)15-17-27/h14-17,23H,4-13,18-22H2,1-3H3/b30-23-
InChIKeyMFQYLQVDQUNDQD-WMMMYUQOSA-N
XLogP7.15
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.89
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-[(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
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
6-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 23428989
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
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-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 5264127
5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 5264494
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
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
1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 3585806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S.
What is the InChIKey of 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?
The InChIKey is MFQYLQVDQUNDQD-WMMMYUQOSA-N. The full InChI is InChI=1S/C34H44FN5O2S2/c1-4-5-6-7-8-9-10-11-12-13-18-40-33(42)30(44-34(40)43)23-28-25(2)29(24-36)32(41)37(3)31(28)39-21-19-38(20-22-39)27-16-14-26(35)15-17-27/h14-17,23H,4-13,18-22H2,1-3H3/b30-23-.
What are the key properties of 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?
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 has a molecular weight of 637.89 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6315581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).