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

C11H7NO3S2 — CID 71451618

IUPAC4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=S)/C(=C/c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C11H7NO3S2/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)/b8-5-
InChIKeyQYCZDJALECNZGD-YVMONPNESA-N
MW265.31 g/mol
LogP2.51
Rot. Bonds2

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

4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 71451618) has the molecular formula C11H7NO3S2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID71451618
Molecular FormulaC11H7NO3S2
Molecular Weight265.31 g/mol
Exact Mass264.99
IUPAC Name4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=S)/C(=C/c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C11H7NO3S2/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)/b8-5-
InChIKeyQYCZDJALECNZGD-YVMONPNESA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 71451618) is 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is O=C1NC(=S)/C(=C/c2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is QYCZDJALECNZGD-YVMONPNESA-N. The full InChI is InChI=1S/C11H7NO3S2/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)/b8-5-.
What are the key properties of 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 71451618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).