sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate

C6H4NNaO3S2 — CID 58798324

IUPACsodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
SMILESC=C1SC(=S)N(CC(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C6H5NO3S2.Na/c1-3-5(10)7(2-4(8)9)6(11)12-3;/h1-2H2,(H,8,9);/q;+1/p-1
InChIKeyBAQVFCGTEJPKTD-UHFFFAOYSA-M
MW225.23 g/mol
LogP-3.89
Rot. Bonds2

About sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate

sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate (PubChem CID 58798324) has the molecular formula C6H4NNaO3S2 and a molecular weight of 225.23 g/mol. Its IUPAC name is sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Namesodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
PubChem CID58798324
Molecular FormulaC6H4NNaO3S2
Molecular Weight225.23 g/mol
Exact Mass224.95
IUPAC Namesodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
SMILESC=C1SC(=S)N(CC(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C6H5NO3S2.Na/c1-3-5(10)7(2-4(8)9)6(11)12-3;/h1-2H2,(H,8,9);/q;+1/p-1
InChIKeyBAQVFCGTEJPKTD-UHFFFAOYSA-M
XLogP-3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 5-3.89
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-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 4055233
2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde
CID 142577094
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
2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2249575
2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2252199
2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2254148
1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 18527897
disodium;2-[(5E)-4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 155970345
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-(2,4,5-trichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2190405
2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2130912
2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 5157203
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-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate (CID 58798324) is sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate is C=C1SC(=S)N(CC(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate?
The InChIKey is BAQVFCGTEJPKTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO3S2.Na/c1-3-5(10)7(2-4(8)9)6(11)12-3;/h1-2H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate?
sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate has a molecular weight of 225.23 g/mol, XLogP of -3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 58798324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).