2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid

C13H12O4S2 — CID 72771340

IUPAC2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)C=Cc1ccco1)=C1SCCCS1
InChIInChI=1S/C13H12O4S2/c14-10(5-4-9-3-1-6-17-9)11(12(15)16)13-18-7-2-8-19-13/h1,3-6H,2,7-8H2,(H,15,16)
InChIKeyBPXYTYHWBVDULC-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.03
Rot. Bonds4

About 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid

2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid (PubChem CID 72771340) has the molecular formula C13H12O4S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
PubChem CID72771340
Molecular FormulaC13H12O4S2
Molecular Weight296.37 g/mol
Exact Mass296.02
IUPAC Name2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)C=Cc1ccco1)=C1SCCCS1
InChIInChI=1S/C13H12O4S2/c14-10(5-4-9-3-1-6-17-9)11(12(15)16)13-18-7-2-8-19-13/h1,3-6H,2,7-8H2,(H,15,16)
InChIKeyBPXYTYHWBVDULC-UHFFFAOYSA-N
XLogP3.03
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.03
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-1-phenylpent-4-ene-1,3-dione
CID 1269928
(E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid
CID 40543144
(E,2E)-5-(furan-2-yl)-2-(4-methyl-1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 6089241
(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6247016
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
3-(furan-2-yl)-N-[2-[3-(furan-2-yl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 3824750
3-(furan-2-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941530
CID 59090942
CID 59090942
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
3-(furan-2-yl)-1-(2-phenylimino-1,3-thiazinan-3-yl)prop-2-en-1-one
CID 3383732
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid?
The IUPAC name of 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid (CID 72771340) is 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid.
What is the SMILES notation for 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid?
The canonical SMILES for 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid is O=C(O)C(C(=O)C=Cc1ccco1)=C1SCCCS1.
What is the InChIKey of 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid?
The InChIKey is BPXYTYHWBVDULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S2/c14-10(5-4-9-3-1-6-17-9)11(12(15)16)13-18-7-2-8-19-13/h1,3-6H,2,7-8H2,(H,15,16).
What are the key properties of 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid?
2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid has a molecular weight of 296.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 72771340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).