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

C23H15NO6S2 — CID 23474923

IUPAC4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C23H15NO6S2/c25-20-18(32-23(31)24(20)19(22(28)29)14-4-2-1-3-5-14)12-16-10-11-17(30-16)13-6-8-15(9-7-13)21(26)27/h1-12,19H,(H,26,27)(H,28,29)/b18-12-
InChIKeyUELMYQCTYWRFFK-PDGQHHTCSA-N
MW465.51 g/mol
LogP4.67
Rot. Bonds6

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

4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 23474923) has the molecular formula C23H15NO6S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID23474923
Molecular FormulaC23H15NO6S2
Molecular Weight465.51 g/mol
Exact Mass465.03
IUPAC Name4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C23H15NO6S2/c25-20-18(32-23(31)24(20)19(22(28)29)14-4-2-1-3-5-14)12-16-10-11-17(30-16)13-6-8-15(9-7-13)21(26)27/h1-12,19H,(H,26,27)(H,28,29)/b18-12-
InChIKeyUELMYQCTYWRFFK-PDGQHHTCSA-N
XLogP4.67
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6517221
(2R)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 51984268
2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 23474928
2-[(5Z)-5-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 23474924
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4502697
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-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4710281
2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 162394725
4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6531356
4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 6196566
(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 1391072

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 23474923) is 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)o2)cc1.
What is the InChIKey of 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is UELMYQCTYWRFFK-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H15NO6S2/c25-20-18(32-23(31)24(20)19(22(28)29)14-4-2-1-3-5-14)12-16-10-11-17(30-16)13-6-8-15(9-7-13)21(26)27/h1-12,19H,(H,26,27)(H,28,29)/b18-12-.
What are the key properties of 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 465.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 23474923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).