(5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H16N2OS3 — CID 21116482

IUPAC(5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C(C)/C=C2/SCCN2C)SC1=S
InChIInChI=1S/C12H16N2OS3/c1-4-14-11(15)10(18-12(14)16)8(2)7-9-13(3)5-6-17-9/h7H,4-6H2,1-3H3/b9-7+,10-8-
InChIKeyLOQHVCVQRNEXDJ-ZWOQCJTASA-N
MW300.47 g/mol
LogP2.66
Rot. Bonds2

About (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 21116482) has the molecular formula C12H16N2OS3 and a molecular weight of 300.47 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID21116482
Molecular FormulaC12H16N2OS3
Molecular Weight300.47 g/mol
Exact Mass300.04
IUPAC Name(5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C(C)/C=C2/SCCN2C)SC1=S
InChIInChI=1S/C12H16N2OS3/c1-4-14-11(15)10(18-12(14)16)8(2)7-9-13(3)5-6-17-9/h7H,4-6H2,1-3H3/b9-7+,10-8-
InChIKeyLOQHVCVQRNEXDJ-ZWOQCJTASA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57047406
(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
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91980868
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063
(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7072144
2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
CID 173459673
3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid
CID 138395236
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 123746398
3-methyl-5-[2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1215276
sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 102267632
3-ethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786520

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 21116482) is (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C(C)/C=C2/SCCN2C)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LOQHVCVQRNEXDJ-ZWOQCJTASA-N. The full InChI is InChI=1S/C12H16N2OS3/c1-4-14-11(15)10(18-12(14)16)8(2)7-9-13(3)5-6-17-9/h7H,4-6H2,1-3H3/b9-7+,10-8-.
What are the key properties of (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 300.47 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 21116482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).