(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C8H9NO2S2 — CID 126709713

IUPAC(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C=C1/SC(=S)N(CC(C)=O)C1=O
InChIInChI=1S/C8H9NO2S2/c1-3-6-7(11)9(4-5(2)10)8(12)13-6/h3H,4H2,1-2H3/b6-3+
InChIKeyIDWFUNXFTLVDSF-ZZXKWVIFSA-N
MW215.30 g/mol
LogP1.34
Rot. Bonds2

About (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126709713) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126709713
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Name(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C=C1/SC(=S)N(CC(C)=O)C1=O
InChIInChI=1S/C8H9NO2S2/c1-3-6-7(11)9(4-5(2)10)8(12)13-6/h3H,4H2,1-2H3/b6-3+
InChIKeyIDWFUNXFTLVDSF-ZZXKWVIFSA-N
XLogP1.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5Z)-5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;tungsten
CID 59475930
1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one
CID 126709744
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 159685828
methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 131873631
(5Z)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121430493
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid
CID 57060698
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
(5Z)-5-(2,2-dimethylpropylidene)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14711713
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449

Frequently Asked Questions

What is the IUPAC name of (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126709713) is (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C/C=C1/SC(=S)N(CC(C)=O)C1=O.
What is the InChIKey of (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IDWFUNXFTLVDSF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H9NO2S2/c1-3-6-7(11)9(4-5(2)10)8(12)13-6/h3H,4H2,1-2H3/b6-3+.
What are the key properties of (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 215.30 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126709713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).