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

C21H21N3O3S2 — CID 3098236

IUPAC(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=c2\o/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S
InChIInChI=1S/C21H21N3O3S2/c1-4-22-14-10-8-7-9-13(14)11-12-15(22)16-18(25)23(5-2)20(27-16)17-19(26)24(6-3)21(28)29-17/h7-12H,4-6H2,1-3H3/b16-15+,20-17+
InChIKeyAFZHBOCOJJHNFN-RGNITQOASA-N
MW427.55 g/mol
LogP2.11
Rot. Bonds3

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

(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one (PubChem CID 3098236) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one
PubChem CID3098236
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=c2\o/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S
InChIInChI=1S/C21H21N3O3S2/c1-4-22-14-10-8-7-9-13(14)11-12-15(22)16-18(25)23(5-2)20(27-16)17-19(26)24(6-3)21(28)29-17/h7-12H,4-6H2,1-3H3/b16-15+,20-17+
InChIKeyAFZHBOCOJJHNFN-RGNITQOASA-N
XLogP2.11
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one?
The IUPAC name of (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one (CID 3098236) is (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one.
What is the SMILES notation for (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one?
The canonical SMILES for (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one is CCN1C(=O)/C(=c2\o/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S.
What is the InChIKey of (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one?
The InChIKey is AFZHBOCOJJHNFN-RGNITQOASA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-4-22-14-10-8-7-9-13(14)11-12-15(22)16-18(25)23(5-2)20(27-16)17-19(26)24(6-3)21(28)29-17/h7-12H,4-6H2,1-3H3/b16-15+,20-17+.
What are the key properties of (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one?
(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one has a molecular weight of 427.55 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(1-ethylquinolin-2-ylidene)-1,3-oxazolidin-4-one is sourced from PubChem (CID 3098236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).