ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate

C20H18N2O5S — CID 1344390

IUPACethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1
InChIInChI=1S/C20H18N2O5S/c1-4-26-19(25)13-7-5-12(6-8-13)16-10-9-14(27-16)11-15-17(23)21(2)20(28)22(3)18(15)24/h5-11H,4H2,1-3H3
InChIKeyPVSCQFLWHYTJNR-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.72
Rot. Bonds4

About ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate

ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 1344390) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID1344390
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Nameethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1
InChIInChI=1S/C20H18N2O5S/c1-4-26-19(25)13-7-5-12(6-8-13)16-10-9-14(27-16)11-15-17(23)21(2)20(28)22(3)18(15)24/h5-11H,4H2,1-3H3
InChIKeyPVSCQFLWHYTJNR-UHFFFAOYSA-N
XLogP2.72
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
ethyl 4-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 19109473
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
ethyl 4-[5-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879
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-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
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-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007557
ethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 126015890
propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3120581
ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1252517

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 1344390) is ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is PVSCQFLWHYTJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-4-26-19(25)13-7-5-12(6-8-13)16-10-9-14(27-16)11-15-17(23)21(2)20(28)22(3)18(15)24/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 398.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1344390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).