3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one

C21H21N3O2S3 — CID 3692571

IUPAC3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=c2sc(=C3C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S
InChIInChI=1S/C21H21N3O2S3/c1-4-22-14-10-8-7-9-13(14)11-12-15(22)16-18(25)23(5-2)20(28-16)17-19(26)24(6-3)21(27)29-17/h7-12H,4-6H2,1-3H3
InChIKeyRQTRHDRYQIJUKL-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.58
Rot. Bonds3

About 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one

3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3692571) has the molecular formula C21H21N3O2S3 and a molecular weight of 443.62 g/mol. Its IUPAC name is 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID3692571
Molecular FormulaC21H21N3O2S3
Molecular Weight443.62 g/mol
Exact Mass443.08
IUPAC Name3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=c2sc(=C3C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S
InChIInChI=1S/C21H21N3O2S3/c1-4-22-14-10-8-7-9-13(14)11-12-15(22)16-18(25)23(5-2)20(28-16)17-19(26)24(6-3)21(27)29-17/h7-12H,4-6H2,1-3H3
InChIKeyRQTRHDRYQIJUKL-UHFFFAOYSA-N
XLogP2.58
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z,5E)-5-(1-ethylquinolin-2-ylidene)-3-(4-methylphenyl)-2-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
CID 5291722
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 4667873
(2Z,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one
CID 25251047
(2Z,5Z)-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 2192577
3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1204513
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3557127
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 129441064
5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 4690986
(2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3100660
(2E)-2-(1-ethylquinolin-2-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 25250704
2-[(5E)-5-[(5Z)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58650755
2-[5-[3-ethyl-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4234829

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one (CID 3692571) is 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)C(=c2sc(=C3C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S.
What is the InChIKey of 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is RQTRHDRYQIJUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S3/c1-4-22-14-10-8-7-9-13(14)11-12-15(22)16-18(25)23(5-2)20(28-16)17-19(26)24(6-3)21(27)29-17/h7-12H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 443.62 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3692571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).