5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile

C24H23ClN4O2S2 — CID 5264713

IUPAC5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESCCn1c(N2CCCC2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H23ClN4O2S2/c1-3-28-21(27-10-6-7-11-27)17(15(2)18(13-26)22(28)30)12-20-23(31)29(24(32)33-20)14-16-8-4-5-9-19(16)25/h4-5,8-9,12H,3,6-7,10-11,14H2,1-2H3
InChIKeyZONQAYNHTLTUSX-UHFFFAOYSA-N
MW499.06 g/mol
LogP4.70
Rot. Bonds5

About 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile

5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 5264713) has the molecular formula C24H23ClN4O2S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
PubChem CID5264713
Molecular FormulaC24H23ClN4O2S2
Molecular Weight499.06 g/mol
Exact Mass498.10
IUPAC Name5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESCCn1c(N2CCCC2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H23ClN4O2S2/c1-3-28-21(27-10-6-7-11-27)17(15(2)18(13-26)22(28)30)12-20-23(31)29(24(32)33-20)14-16-8-4-5-9-19(16)25/h4-5,8-9,12H,3,6-7,10-11,14H2,1-2H3
InChIKeyZONQAYNHTLTUSX-UHFFFAOYSA-N
XLogP4.70
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 5267125
5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5264916
6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316264
1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 5264697
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
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
1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 5266790
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
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
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3360773
5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 6317398
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 5266321

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 5264713) is 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is CCn1c(N2CCCC2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?
The InChIKey is ZONQAYNHTLTUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S2/c1-3-28-21(27-10-6-7-11-27)17(15(2)18(13-26)22(28)30)12-20-23(31)29(24(32)33-20)14-16-8-4-5-9-19(16)25/h4-5,8-9,12H,3,6-7,10-11,14H2,1-2H3.
What are the key properties of 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?
5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 499.06 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 5264713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).