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

C19H16N2O5S — CID 1209303

IUPACmethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1
InChIInChI=1S/C19H16N2O5S/c1-20-16(22)14(17(23)21(2)19(20)27)10-13-8-9-15(26-13)11-4-6-12(7-5-11)18(24)25-3/h4-10H,1-3H3
InChIKeyKVPPRNRAHFYFRI-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.33
Rot. Bonds3

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

methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 1209303) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID1209303
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Namemethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1
InChIInChI=1S/C19H16N2O5S/c1-20-16(22)14(17(23)21(2)19(20)27)10-13-8-9-15(26-13)11-4-6-12(7-5-11)18(24)25-3/h4-10H,1-3H3
InChIKeyKVPPRNRAHFYFRI-UHFFFAOYSA-N
XLogP2.33
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.33
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

ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3120581
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 126023993
methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942
methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846
propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007559
ethyl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007557
methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate
CID 56696009
2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 23474928
methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 143248383
methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 3784898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 1209303) is methyl 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 methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1.
What is the InChIKey of methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is KVPPRNRAHFYFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-20-16(22)14(17(23)21(2)19(20)27)10-13-8-9-15(26-13)11-4-6-12(7-5-11)18(24)25-3/h4-10H,1-3H3.
What are the key properties of methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
methyl 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 384.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 1209303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).