2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

C16H12ClNO5S3 — CID 2274131

IUPAC2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESO=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/C16H12ClNO5S3/c17-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-15(19)18(16(24)25-14)6-7-26(20,21)22/h1-5,8-9H,6-7H2,(H,20,21,22)/b14-9-
InChIKeyCUKZYGAOTUDVNI-ZROIWOOFSA-N
MW429.93 g/mol
LogP3.69
Rot. Bonds5

About 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 2274131) has the molecular formula C16H12ClNO5S3 and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID2274131
Molecular FormulaC16H12ClNO5S3
Molecular Weight429.93 g/mol
Exact Mass428.96
IUPAC Name2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESO=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/C16H12ClNO5S3/c17-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-15(19)18(16(24)25-14)6-7-26(20,21)22/h1-5,8-9H,6-7H2,(H,20,21,22)/b14-9-
InChIKeyCUKZYGAOTUDVNI-ZROIWOOFSA-N
XLogP3.69
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.69
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Claficapavir
CID 1286537
(E)-3-(5((5-(4-Chlorophenyl)furan-2-YL)methylene)-4-oxo-2-thioxothiazolidin-3-YL)propanoic acid
CID 1286536
(5-{[5-(3,4-Dichlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 1713267
5-((5-(3-Chlorophenyl)furan-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 1369932
4-Thiazolidinone, 5-((5-phenyl-2-furanyl)methylene)-3-(2-propen-1-yl)-2-thioxo-, (5Z)-
CID 2272467
2-chloro-4-(5-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
CID 2276735
5-((5-(3-Chloro-4-methylphenyl)furan-2-yl)methylene)-3-methyl-2-thioxothiazolidin-4-one
CID 1252780
{5-[5-(4-Chloro-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 1204544
(5-{[5-(3-Chlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
CID 1205057
3-(5-{[5-(2-Chlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid
CID 1205717
3-[(5Z)-5-{[5-(3-Chlorophenyl)furan-2-YL]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-YL]propanoic acid
CID 1368457
6-(5-{[5-(2-Chlorophenyl)(2-furyl)]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid
CID 1589300

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 2274131) is 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1CCS(=O)(=O)O.
What is the InChIKey of 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is CUKZYGAOTUDVNI-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H12ClNO5S3/c17-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-15(19)18(16(24)25-14)6-7-26(20,21)22/h1-5,8-9H,6-7H2,(H,20,21,22)/b14-9-.
What are the key properties of 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 429.93 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 2274131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).