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

C18H13ClN2O5S — CID 3948974

IUPACethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl
InChIInChI=1S/C18H13ClN2O5S/c1-2-25-17(24)11-7-9(3-5-13(11)19)14-6-4-10(26-14)8-12-15(22)20-18(27)21-16(12)23/h3-8H,2H2,1H3,(H2,20,21,22,23,27)
InChIKeyJCCZOXWOOVGGRI-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.69
Rot. Bonds4

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

ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 3948974) has the molecular formula C18H13ClN2O5S and a molecular weight of 404.83 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID3948974
Molecular FormulaC18H13ClN2O5S
Molecular Weight404.83 g/mol
Exact Mass404.02
IUPAC Nameethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl
InChIInChI=1S/C18H13ClN2O5S/c1-2-25-17(24)11-7-9(3-5-13(11)19)14-6-4-10(26-14)8-12-15(22)20-18(27)21-16(12)23/h3-8H,2H2,1H3,(H2,20,21,22,23,27)
InChIKeyJCCZOXWOOVGGRI-UHFFFAOYSA-N
XLogP2.69
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.69
H-Bond Donors ≤ 52
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 2-chloro-5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 6526336
prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6737591
ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 21231152
prop-2-enyl 2-chloro-5-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3157079
ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126362706
benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 6264757
ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126373216
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
ethyl 4-[5-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879
ethyl 4-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3771907
2-chloro-5-[5-[(Z)-[1-(4-ethoxycarbonylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5434011
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 3948974) is ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is JCCZOXWOOVGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5S/c1-2-25-17(24)11-7-9(3-5-13(11)19)14-6-4-10(26-14)8-12-15(22)20-18(27)21-16(12)23/h3-8H,2H2,1H3,(H2,20,21,22,23,27).
What are the key properties of ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 404.83 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3948974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).