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

C15H9NO4S2 — CID 6196566

IUPAC4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=S)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIInChI=1S/C15H9NO4S2/c17-14(18)9-3-1-8(2-4-9)11-6-5-10(20-11)7-12-13(21)16-15(19)22-12/h1-7H,(H,17,18)(H,16,19,21)/b12-7-
InChIKeyQVUNUAHPCVPMGV-GHXNOFRVSA-N
MW331.37 g/mol
LogP3.77
Rot. Bonds3

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

4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 6196566) has the molecular formula C15H9NO4S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID6196566
Molecular FormulaC15H9NO4S2
Molecular Weight331.37 g/mol
Exact Mass331.00
IUPAC Name4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=S)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIInChI=1S/C15H9NO4S2/c17-14(18)9-3-1-8(2-4-9)11-6-5-10(20-11)7-12-13(21)16-15(19)22-12/h1-7H,(H,17,18)(H,16,19,21)/b12-7-
InChIKeyQVUNUAHPCVPMGV-GHXNOFRVSA-N
XLogP3.77
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
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

4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2844127
4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135782451
4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 59987931
4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4710281
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 6210283
5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86222599
(5E)-5-[[5-(4-phenylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87197083
4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1320298
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 23474923
5-[(5-methylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 2886693

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 6196566) is 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C1NC(=S)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1.
What is the InChIKey of 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is QVUNUAHPCVPMGV-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H9NO4S2/c17-14(18)9-3-1-8(2-4-9)11-6-5-10(20-11)7-12-13(21)16-15(19)22-12/h1-7H,(H,17,18)(H,16,19,21)/b12-7-.
What are the key properties of 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6196566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).