1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one

C8H9NOS3 — CID 126709744

IUPAC1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one
SMILESC/C=C1\SC(=S)N(CC(C)=O)C1=S
InChIInChI=1S/C8H9NOS3/c1-3-6-7(11)9(4-5(2)10)8(12)13-6/h3H,4H2,1-2H3/b6-3-
InChIKeyUPQSHJLBPWLTBD-UTCJRWHESA-N
MW231.37 g/mol
LogP2.14
Rot. Bonds2

About 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one

1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one (PubChem CID 126709744) has the molecular formula C8H9NOS3 and a molecular weight of 231.37 g/mol. Its IUPAC name is 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one
PubChem CID126709744
Molecular FormulaC8H9NOS3
Molecular Weight231.37 g/mol
Exact Mass230.98
IUPAC Name1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one
SMILESC/C=C1\SC(=S)N(CC(C)=O)C1=S
InChIInChI=1S/C8H9NOS3/c1-3-6-7(11)9(4-5(2)10)8(12)13-6/h3H,4H2,1-2H3/b6-3-
InChIKeyUPQSHJLBPWLTBD-UTCJRWHESA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126709713
2-[(5Z)-5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;tungsten
CID 59475930
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
(5Z)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121430493
N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 21233395
N-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 5187139
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 131873631
6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole
CID 175753648
4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655210
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one?
The IUPAC name of 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one (CID 126709744) is 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one is C/C=C1\SC(=S)N(CC(C)=O)C1=S.
What is the InChIKey of 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one?
The InChIKey is UPQSHJLBPWLTBD-UTCJRWHESA-N. The full InChI is InChI=1S/C8H9NOS3/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 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one?
1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one has a molecular weight of 231.37 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-ethylidene-2,4-bis(sulfanylidene)-1,3-thiazolidin-3-yl]propan-2-one is sourced from PubChem (CID 126709744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).