(E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid

C13H12O4S2 — CID 40543144

IUPAC(E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid
SMILESC[C@@H]1CS/C(=C(\C(=O)O)C(=O)/C=C/c2ccco2)S1
InChIInChI=1S/C13H12O4S2/c1-8-7-18-13(19-8)11(12(15)16)10(14)5-4-9-3-2-6-17-9/h2-6,8H,7H2,1H3,(H,15,16)/b5-4+,13-11+/t8-/m1/s1
InChIKeyWPIBQCLJOVBCHF-VXPTZCRDSA-N
MW296.37 g/mol
LogP3.03
Rot. Bonds4

About (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid

(E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid (PubChem CID 40543144) has the molecular formula C13H12O4S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid
PubChem CID40543144
Molecular FormulaC13H12O4S2
Molecular Weight296.37 g/mol
Exact Mass296.02
IUPAC Name(E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid
SMILESC[C@@H]1CS/C(=C(\C(=O)O)C(=O)/C=C/c2ccco2)S1
InChIInChI=1S/C13H12O4S2/c1-8-7-18-13(19-8)11(12(15)16)10(14)5-4-9-3-2-6-17-9/h2-6,8H,7H2,1H3,(H,15,16)/b5-4+,13-11+/t8-/m1/s1
InChIKeyWPIBQCLJOVBCHF-VXPTZCRDSA-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,2E)-5-(furan-2-yl)-2-(4-methyl-1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 6089241
(Z,2Z)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 93003216
(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 7476766
(E,2E)-2-(4-methyl-1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enoic acid
CID 6076164
2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
CID 72771340
(E)-2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-1-phenylpent-4-ene-1,3-dione
CID 1269928
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
CID 59090942
CID 59090942
(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one
CID 102297621
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
3-(furan-2-yl)-N-[2-[3-(furan-2-yl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 3824750
(E)-N-cyclopropyl-3-(furan-2-yl)prop-2-enamide
CID 963880

Frequently Asked Questions

What is the IUPAC name of (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid?
The IUPAC name of (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid (CID 40543144) is (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid.
What is the SMILES notation for (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid?
The canonical SMILES for (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid is C[C@@H]1CS/C(=C(\C(=O)O)C(=O)/C=C/c2ccco2)S1.
What is the InChIKey of (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid?
The InChIKey is WPIBQCLJOVBCHF-VXPTZCRDSA-N. The full InChI is InChI=1S/C13H12O4S2/c1-8-7-18-13(19-8)11(12(15)16)10(14)5-4-9-3-2-6-17-9/h2-6,8H,7H2,1H3,(H,15,16)/b5-4+,13-11+/t8-/m1/s1.
What are the key properties of (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid?
(E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-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 (E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid is sourced from PubChem (CID 40543144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).