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

C14H9NO5S3 — CID 18530533

IUPAC4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid
SMILESO=C1NC(=S)S/C1=C/c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1
InChIInChI=1S/C14H9NO5S3/c16-13-12(22-14(21)15-13)7-9-3-6-11(20-9)8-1-4-10(5-2-8)23(17,18)19/h1-7H,(H,15,16,21)(H,17,18,19)/b12-7+
InChIKeySGXBQFWXLITYHC-KPKJPENVSA-N
MW367.43 g/mol
LogP2.68
Rot. Bonds3

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

4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid (PubChem CID 18530533) has the molecular formula C14H9NO5S3 and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid
PubChem CID18530533
Molecular FormulaC14H9NO5S3
Molecular Weight367.43 g/mol
Exact Mass366.96
IUPAC Name4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid
SMILESO=C1NC(=S)S/C1=C/c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1
InChIInChI=1S/C14H9NO5S3/c16-13-12(22-14(21)15-13)7-9-3-6-11(20-9)8-1-4-10(5-2-8)23(17,18)19/h1-7H,(H,15,16,21)(H,17,18,19)/b12-7+
InChIKeySGXBQFWXLITYHC-KPKJPENVSA-N
XLogP2.68
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.68
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354400
(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1380155
5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 6210283
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268563
5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione
CID 1270528
2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione
CID 21214291
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369930
5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86222599
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2844127
5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2844288
(5E)-5-[[5-(4-phenylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87197083
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1381456

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid (CID 18530533) is 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid is O=C1NC(=S)S/C1=C/c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid?
The InChIKey is SGXBQFWXLITYHC-KPKJPENVSA-N. The full InChI is InChI=1S/C14H9NO5S3/c16-13-12(22-14(21)15-13)7-9-3-6-11(20-9)8-1-4-10(5-2-8)23(17,18)19/h1-7H,(H,15,16,21)(H,17,18,19)/b12-7+.
What are the key properties of 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid?
4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid has a molecular weight of 367.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 18530533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).