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

C17H11NO3S2 — CID 1201219

IUPAC3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1
InChIInChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)/b14-9-
InChIKeyZXNFVGYFPHSNJJ-ZROIWOOFSA-N
MW341.41 g/mol
LogP3.79
Rot. Bonds3

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

3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 1201219) has the molecular formula C17H11NO3S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID1201219
Molecular FormulaC17H11NO3S2
Molecular Weight341.41 g/mol
Exact Mass341.02
IUPAC Name3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1
InChIInChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)/b14-9-
InChIKeyZXNFVGYFPHSNJJ-ZROIWOOFSA-N
XLogP3.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 1201219) is 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1.
What is the InChIKey of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is ZXNFVGYFPHSNJJ-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)/b14-9-.
What are the key properties of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 1201219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).