3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid

C20H18N2O5S — CID 1358613

IUPAC3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(CC)C1=S
InChIInChI=1S/C20H18N2O5S/c1-3-21-17(23)15(18(24)22(4-2)20(21)28)11-14-8-9-16(27-14)12-6-5-7-13(10-12)19(25)26/h5-11H,3-4H2,1-2H3,(H,25,26)
InChIKeyXXXRSZTWOQOUPM-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.02
Rot. Bonds5

About 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1358613) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1358613
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(CC)C1=S
InChIInChI=1S/C20H18N2O5S/c1-3-21-17(23)15(18(24)22(4-2)20(21)28)11-14-8-9-16(27-14)12-6-5-7-13(10-12)19(25)26/h5-11H,3-4H2,1-2H3,(H,25,26)
InChIKeyXXXRSZTWOQOUPM-UHFFFAOYSA-N
XLogP3.02
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 1358613) is 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is CCN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(CC)C1=S.
What is the InChIKey of 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is XXXRSZTWOQOUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-3-21-17(23)15(18(24)22(4-2)20(21)28)11-14-8-9-16(27-14)12-6-5-7-13(10-12)19(25)26/h5-11H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1358613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).