5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile

C24H25N5O2S2 — CID 92909848

IUPAC5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C24H25N5O2S2/c1-16-18(13-20-23(31)29(24(32)33-20)15-17-7-5-4-6-8-17)21(27(3)22(30)19(16)14-25)28-11-9-26(2)10-12-28/h4-8,13H,9-12,15H2,1-3H3/b20-13+
InChIKeyTXEWORUBDXCKLW-DEDYPNTBSA-N
MW479.63 g/mol
LogP2.72
Rot. Bonds4

About 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile

5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 92909848) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
PubChem CID92909848
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC Name5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C24H25N5O2S2/c1-16-18(13-20-23(31)29(24(32)33-20)15-17-7-5-4-6-8-17)21(27(3)22(30)19(16)14-25)28-11-9-26(2)10-12-28/h4-8,13H,9-12,15H2,1-3H3/b20-13+
InChIKeyTXEWORUBDXCKLW-DEDYPNTBSA-N
XLogP2.72
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.72
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

1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 3280222
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 4308708
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429730
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265604
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
6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5264276
6-(4-benzylpiperazin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 3851152
6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 6315256
3-[(5E)-5-[[5-cyano-1,4-dimethyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23428763
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 23429185
5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316559
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
CID 4711400

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile (CID 92909848) is 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile is Cc1c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N.
What is the InChIKey of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile?
The InChIKey is TXEWORUBDXCKLW-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-16-18(13-20-23(31)29(24(32)33-20)15-17-7-5-4-6-8-17)21(27(3)22(30)19(16)14-25)28-11-9-26(2)10-12-28/h4-8,13H,9-12,15H2,1-3H3/b20-13+.
What are the key properties of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile?
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 479.63 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 92909848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).