3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C25H18N2O7S — CID 3642662

IUPAC3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1
InChIInChI=1S/C25H18N2O7S/c1-2-33-24(32)15-8-6-14(7-9-15)20-11-10-18(34-20)13-19-21(28)26-25(35)27(22(19)29)17-5-3-4-16(12-17)23(30)31/h3-13H,2H2,1H3,(H,30,31)(H,26,28,35)
InChIKeyMTVUPXRJGQSPFB-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.65
Rot. Bonds6

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

3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3642662) has the molecular formula C25H18N2O7S and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID3642662
Molecular FormulaC25H18N2O7S
Molecular Weight490.49 g/mol
Exact Mass490.08
IUPAC Name3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1
InChIInChI=1S/C25H18N2O7S/c1-2-33-24(32)15-8-6-14(7-9-15)20-11-10-18(34-20)13-19-21(28)26-25(35)27(22(19)29)17-5-3-4-16(12-17)23(30)31/h3-13H,2H2,1H3,(H,30,31)(H,26,28,35)
InChIKeyMTVUPXRJGQSPFB-UHFFFAOYSA-N
XLogP3.65
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806
ethyl 4-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3771907
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
5-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4566532
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126238592
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 3525379
ethyl 4-[5-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879
1-(3-ethoxyphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348866
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
3-[5-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 90700708

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3642662) is 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1.
What is the InChIKey of 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is MTVUPXRJGQSPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O7S/c1-2-33-24(32)15-8-6-14(7-9-15)20-11-10-18(34-20)13-19-21(28)26-25(35)27(22(19)29)17-5-3-4-16(12-17)23(30)31/h3-13H,2H2,1H3,(H,30,31)(H,26,28,35).
What are the key properties of 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 490.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3642662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).