sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C12H13N2NaO3S3 — CID 102267632

IUPACsodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C12H14N2O3S3.Na/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8;/h3-4H,2,5-7H2,1H3,(H,15,16);/q;+1/p-1/b8-3-,9-4-;
InChIKeyPPAGKUVTNPRNDA-FLHNYSSYSA-M
MW352.44 g/mol
LogP-2.61
Rot. Bonds4

About sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 102267632) has the molecular formula C12H13N2NaO3S3 and a molecular weight of 352.44 g/mol. Its IUPAC name is sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID102267632
Molecular FormulaC12H13N2NaO3S3
Molecular Weight352.44 g/mol
Exact Mass352.00
IUPAC Namesodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C12H14N2O3S3.Na/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8;/h3-4H,2,5-7H2,1H3,(H,15,16);/q;+1/p-1/b8-3-,9-4-;
InChIKeyPPAGKUVTNPRNDA-FLHNYSSYSA-M
XLogP-2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063
5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid
CID 57152327
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-[(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
4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate
CID 59939024
2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 58650766
(5Z)-3-butyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7072144
2-[(4Z)-4-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine
CID 6437691
2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate
CID 7072133
2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59600938
sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 58798324
2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
CID 7912414

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 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) is sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is PPAGKUVTNPRNDA-FLHNYSSYSA-M. The full InChI is InChI=1S/C12H14N2O3S3.Na/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8;/h3-4H,2,5-7H2,1H3,(H,15,16);/q;+1/p-1/b8-3-,9-4-;.
What are the key properties of sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 352.44 g/mol, XLogP of -2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 102267632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).