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

C11H7NO3S2 — CID 71451620

IUPAC3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=S)/C(=C/c2cccc(C(=O)O)c2)S1
InChIInChI=1S/C11H7NO3S2/c13-10(14)7-3-1-2-6(4-7)5-8-9(16)12-11(15)17-8/h1-5H,(H,13,14)(H,12,15,16)/b8-5-
InChIKeyUUFLBARTDSQQLO-YVMONPNESA-N
MW265.31 g/mol
LogP2.51
Rot. Bonds2

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

3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 71451620) has the molecular formula C11H7NO3S2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID71451620
Molecular FormulaC11H7NO3S2
Molecular Weight265.31 g/mol
Exact Mass264.99
IUPAC Name3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=S)/C(=C/c2cccc(C(=O)O)c2)S1
InChIInChI=1S/C11H7NO3S2/c13-10(14)7-3-1-2-6(4-7)5-8-9(16)12-11(15)17-8/h1-5H,(H,13,14)(H,12,15,16)/b8-5-
InChIKeyUUFLBARTDSQQLO-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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Related Compounds

(Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 6245483
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
sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71456960
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
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
2-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 71453459
methyl 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71458831
3-{(Z)-[3-(carboxymethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 2290315

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 71451620) is 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is O=C1NC(=S)/C(=C/c2cccc(C(=O)O)c2)S1.
What is the InChIKey of 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is UUFLBARTDSQQLO-YVMONPNESA-N. The full InChI is InChI=1S/C11H7NO3S2/c13-10(14)7-3-1-2-6(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 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
3-[(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 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 71451620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).