ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one

C9H15NOS2 — CID 143798056

IUPACethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C=C1/SC(=S)N(CC)C1=O.CC
InChIInChI=1S/C7H9NOS2.C2H6/c1-3-5-6(9)8(4-2)7(10)11-5;1-2/h3H,4H2,1-2H3;1-2H3/b5-3+;
InChIKeyVNIOPQGPSQGHTN-WGCWOXMQSA-N
MW217.36 g/mol
LogP2.80
Rot. Bonds1

About ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one

ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 143798056) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Nameethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID143798056
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Nameethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C=C1/SC(=S)N(CC)C1=O.CC
InChIInChI=1S/C7H9NOS2.C2H6/c1-3-5-6(9)8(4-2)7(10)11-5;1-2/h3H,4H2,1-2H3;1-2H3/b5-3+;
InChIKeyVNIOPQGPSQGHTN-WGCWOXMQSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126709713
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24871094
3-ethyl-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7010255
3-ethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786520
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
(5E)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2261082
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30907053
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063

Frequently Asked Questions

What is the IUPAC name of ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one (CID 143798056) is ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one is C/C=C1/SC(=S)N(CC)C1=O.CC.
What is the InChIKey of ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VNIOPQGPSQGHTN-WGCWOXMQSA-N. The full InChI is InChI=1S/C7H9NOS2.C2H6/c1-3-5-6(9)8(4-2)7(10)11-5;1-2/h3H,4H2,1-2H3;1-2H3/b5-3+;.
What are the key properties of ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 217.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 143798056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).