sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

C11H6NNaO3S2 — CID 71456960

IUPACsodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1NC(=S)/C(=C/c2ccc(C(=O)[O-])cc2)S1.[Na+]
InChIInChI=1S/C11H7NO3S2.Na/c13-10(14)7-3-1-6(2-4-7)5-8-9(16)12-11(15)17-8;/h1-5H,(H,13,14)(H,12,15,16);/q;+1/p-1/b8-5-;
InChIKeyGHZKZBKALXTVIL-HGKIGUAWSA-M
MW287.30 g/mol
LogP-1.82
Rot. Bonds2

About sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 71456960) has the molecular formula C11H6NNaO3S2 and a molecular weight of 287.30 g/mol. Its IUPAC name is sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID71456960
Molecular FormulaC11H6NNaO3S2
Molecular Weight287.30 g/mol
Exact Mass286.97
IUPAC Namesodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1NC(=S)/C(=C/c2ccc(C(=O)[O-])cc2)S1.[Na+]
InChIInChI=1S/C11H7NO3S2.Na/c13-10(14)7-3-1-6(2-4-7)5-8-9(16)12-11(15)17-8;/h1-5H,(H,13,14)(H,12,15,16);/q;+1/p-1/b8-5-;
InChIKeyGHZKZBKALXTVIL-HGKIGUAWSA-M
XLogP-1.82
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 6245483
methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1379728
2-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 2826383
sodium 2-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71453458
methyl 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71462348
4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1201238
methyl 4-[(Z)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CID 1204564
2-[(4-Oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1549740
(Z)-4-((3-methyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 2203904
4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 71451618
3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 71451620
2-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 71453459

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 71456960) is sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is O=C1NC(=S)/C(=C/c2ccc(C(=O)[O-])cc2)S1.[Na+].
What is the InChIKey of sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is GHZKZBKALXTVIL-HGKIGUAWSA-M. The full InChI is InChI=1S/C11H7NO3S2.Na/c13-10(14)7-3-1-6(2-4-7)5-8-9(16)12-11(15)17-8;/h1-5H,(H,13,14)(H,12,15,16);/q;+1/p-1/b8-5-;.
What are the key properties of sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 287.30 g/mol, XLogP of -1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 71456960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).