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

C12H9NO3S2 — CID 21440753

IUPAC2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
SMILESC/C(=C1/SC(=S)NC1=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H9NO3S2/c1-6(9-10(14)13-12(17)18-9)7-4-2-3-5-8(7)11(15)16/h2-5H,1H3,(H,15,16)(H,13,14,17)/b9-6-
InChIKeyQAQKEECHKSAALY-TWGQIWQCSA-N
MW279.34 g/mol
LogP2.26
Rot. Bonds2

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

2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid (PubChem CID 21440753) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
PubChem CID21440753
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Name2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
SMILESC/C(=C1/SC(=S)NC1=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H9NO3S2/c1-6(9-10(14)13-12(17)18-9)7-4-2-3-5-8(7)11(15)16/h2-5H,1H3,(H,15,16)(H,13,14,17)/b9-6-
InChIKeyQAQKEECHKSAALY-TWGQIWQCSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?
The IUPAC name of 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid (CID 21440753) is 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid.
What is the SMILES notation for 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?
The canonical SMILES for 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid is C/C(=C1/SC(=S)NC1=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?
The InChIKey is QAQKEECHKSAALY-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H9NO3S2/c1-6(9-10(14)13-12(17)18-9)7-4-2-3-5-8(7)11(15)16/h2-5H,1H3,(H,15,16)(H,13,14,17)/b9-6-.
What are the key properties of 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?
2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid is sourced from PubChem (CID 21440753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).