3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H28N4O3S2 — CID 3802946

IUPAC3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)c3ccccc3n(CC)c2=O)SC1=S
InChIInChI=1S/C23H28N4O3S2/c1-3-26-18-8-6-5-7-16(18)20(25-11-9-24(10-12-25)13-14-28)17(21(26)29)15-19-22(30)27(4-2)23(31)32-19/h5-8,15,28H,3-4,9-14H2,1-2H3
InChIKeyDDBIAXIMDHMORB-UHFFFAOYSA-N
MW472.64 g/mol
LogP2.36
Rot. Bonds6

About 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3802946) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3802946
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)c3ccccc3n(CC)c2=O)SC1=S
InChIInChI=1S/C23H28N4O3S2/c1-3-26-18-8-6-5-7-16(18)20(25-11-9-24(10-12-25)13-14-28)17(21(26)29)15-19-22(30)27(4-2)23(31)32-19/h5-8,15,28H,3-4,9-14H2,1-2H3
InChIKeyDDBIAXIMDHMORB-UHFFFAOYSA-N
XLogP2.36
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3845162
3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3266704
ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate
CID 3697752
5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3849388
5-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3722452
5-[[4-(4-ethylpiperazin-1-yl)-1-methyl-2-oxoquinolin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3826881
3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3532494
5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4662892
1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide
CID 3738089
1-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methyl-2-oxoquinolin-4-yl]piperidine-4-carboxamide
CID 3846834
5-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3812628
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3802946) is 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)c3ccccc3n(CC)c2=O)SC1=S.
What is the InChIKey of 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DDBIAXIMDHMORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-3-26-18-8-6-5-7-16(18)20(25-11-9-24(10-12-25)13-14-28)17(21(26)29)15-19-22(30)27(4-2)23(31)32-19/h5-8,15,28H,3-4,9-14H2,1-2H3.
What are the key properties of 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 472.64 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3802946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).