(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H26N2O2S3 — CID 44726015

IUPAC(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C(/C=C2/Sc3ccc(OC)cc3N2CC)CC)SC1=S
InChIInChI=1S/C21H26N2O2S3/c1-5-8-11-23-20(24)19(28-21(23)26)14(6-2)12-18-22(7-3)16-13-15(25-4)9-10-17(16)27-18/h9-10,12-13H,5-8,11H2,1-4H3/b18-12+,19-14-
InChIKeyDKZRHCIPNPEFTO-KQPRZUBISA-N
MW434.65 g/mol
LogP5.79
Rot. Bonds7

About (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44726015) has the molecular formula C21H26N2O2S3 and a molecular weight of 434.65 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID44726015
Molecular FormulaC21H26N2O2S3
Molecular Weight434.65 g/mol
Exact Mass434.12
IUPAC Name(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C(/C=C2/Sc3ccc(OC)cc3N2CC)CC)SC1=S
InChIInChI=1S/C21H26N2O2S3/c1-5-8-11-23-20(24)19(28-21(23)26)14(6-2)12-18-22(7-3)16-13-15(25-4)9-10-17(16)27-18/h9-10,12-13H,5-8,11H2,1-4H3/b18-12+,19-14-
InChIKeyDKZRHCIPNPEFTO-KQPRZUBISA-N
XLogP5.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
CID 2894069
(5Z)-3-butyl-5-[(2E)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21232885
(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6040449
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
CID 129440941
(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6183634
3-butyl-5-[2-(3-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115038
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
1-butyl-6-methoxyindole-2,3-dione
CID 25194457
2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 3766796
3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one
CID 54107539
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzothiazole iodide
CID 91870624

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44726015) is (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C(/C=C2/Sc3ccc(OC)cc3N2CC)CC)SC1=S.
What is the InChIKey of (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DKZRHCIPNPEFTO-KQPRZUBISA-N. The full InChI is InChI=1S/C21H26N2O2S3/c1-5-8-11-23-20(24)19(28-21(23)26)14(6-2)12-18-22(7-3)16-13-15(25-4)9-10-17(16)27-18/h9-10,12-13H,5-8,11H2,1-4H3/b18-12+,19-14-.
What are the key properties of (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 434.65 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44726015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).