4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid

C16H10O5S — CID 59987931

IUPAC4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1CC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIInChI=1S/C16H10O5S/c17-12-8-15(18)22-14(12)7-11-5-6-13(21-11)9-1-3-10(4-2-9)16(19)20/h1-7H,8H2,(H,19,20)/b14-7-
InChIKeyYTKJUFPDRLDLQR-AUWJEWJLSA-N
MW314.32 g/mol
LogP3.22
Rot. Bonds3

About 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 59987931) has the molecular formula C16H10O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID59987931
Molecular FormulaC16H10O5S
Molecular Weight314.32 g/mol
Exact Mass314.02
IUPAC Name4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1CC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIInChI=1S/C16H10O5S/c17-12-8-15(18)22-14(12)7-11-5-6-13(21-11)9-1-3-10(4-2-9)16(19)20/h1-7H,8H2,(H,19,20)/b14-7-
InChIKeyYTKJUFPDRLDLQR-AUWJEWJLSA-N
XLogP3.22
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid (CID 59987931) is 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid is O=C1CC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1.
What is the InChIKey of 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is YTKJUFPDRLDLQR-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H10O5S/c17-12-8-15(18)22-14(12)7-11-5-6-13(21-11)9-1-3-10(4-2-9)16(19)20/h1-7H,8H2,(H,19,20)/b14-7-.
What are the key properties of 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 314.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 59987931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).