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

C15H10N2O4S — CID 137349069

IUPAC4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIInChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
InChIKeyJLRKRQCTYQGDKJ-GHXNOFRVSA-N
MW314.32 g/mol
LogP2.78
Rot. Bonds3

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

4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 137349069) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID137349069
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIInChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
InChIKeyJLRKRQCTYQGDKJ-GHXNOFRVSA-N
XLogP2.78
TPSA103.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

4-(5-((1Z)-1-(2-Imino-4-oxo-1,3-thiazolidin-5-ylidene)ethyl)-2-furyl)benzenesulfonamide
CID 137349070
4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide
CID 137349062
3-(5-((4-Oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
CID 1270546
4-(5-((4-Oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
CID 1205672
4-{5-[(Z)-(2-Imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-YL}benzoic acid
CID 5951796
3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 140534484
2-(5-(((5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
CID 1202787
4-(5-{[2-(Acetylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid
CID 1842529
5-[5-(3-Hydroxyphenyl)furan-2-ylmethylene]thiazolidine-2,4-dione
CID 11550986
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777683
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154778142
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 155541927

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 137349069) is 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is [H]/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1.
What is the InChIKey of 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is JLRKRQCTYQGDKJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-.
What are the key properties of 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 314.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 137349069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).