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

C21H27N5O3S2 — CID 3355086

IUPAC1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCN(CCO)CC2)SC1=S
InChIInChI=1S/C21H27N5O3S2/c1-4-25-18(24-8-6-23(7-9-24)10-11-27)15(14(3)16(13-22)19(25)28)12-17-20(29)26(5-2)21(30)31-17/h12,27H,4-11H2,1-3H3
InChIKeyXMMWJNHIKXAEHX-UHFFFAOYSA-N
MW461.61 g/mol
LogP1.38
Rot. Bonds6

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

1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 3355086) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID3355086
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC Name1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCN(CCO)CC2)SC1=S
InChIInChI=1S/C21H27N5O3S2/c1-4-25-18(24-8-6-23(7-9-24)10-11-27)15(14(3)16(13-22)19(25)28)12-17-20(29)26(5-2)21(30)31-17/h12,27H,4-11H2,1-3H3
InChIKeyXMMWJNHIKXAEHX-UHFFFAOYSA-N
XLogP1.38
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile with MolForge

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Related Compounds

5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265532
3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5264732
1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3359949
1-ethyl-5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 6316094
6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 3282356
5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 23429076
3-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5264699
6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 6315815
5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 3356218
6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 5264920
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
4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 5265571

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 3355086) is 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCN(CCO)CC2)SC1=S.
What is the InChIKey of 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is XMMWJNHIKXAEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-4-25-18(24-8-6-23(7-9-24)10-11-27)15(14(3)16(13-22)19(25)28)12-17-20(29)26(5-2)21(30)31-17/h12,27H,4-11H2,1-3H3.
What are the key properties of 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 461.61 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3355086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).