ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate

C21H18N4O6S2 — CID 46252063

IUPACethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
SMILES[H]/N=C1C(=C\c2ccc(-c3cccc(C(=O)OCC)c3)o2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1
InChIInChI=1S/C21H18N4O6S2/c1-3-30-19(27)13-7-5-6-12(10-13)16-9-8-14(31-16)11-15-17(22)25-20(23-18(15)26)32-24-21(25)33(28,29)4-2/h5-11,22H,3-4H2,1-2H3/b15-11-,22-17+
InChIKeyGJEOVAFUZMLYKE-AKZANHIPSA-N
MW486.53 g/mol
LogP3.13
Rot. Bonds5

About ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate

ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 46252063) has the molecular formula C21H18N4O6S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
PubChem CID46252063
Molecular FormulaC21H18N4O6S2
Molecular Weight486.53 g/mol
Exact Mass486.07
IUPAC Nameethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
SMILES[H]/N=C1C(=C\c2ccc(-c3cccc(C(=O)OCC)c3)o2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1
InChIInChI=1S/C21H18N4O6S2/c1-3-30-19(27)13-7-5-6-12(10-13)16-9-8-14(31-16)11-15-17(22)25-20(23-18(15)26)32-24-21(25)33(28,29)4-2/h5-11,22H,3-4H2,1-2H3/b15-11-,22-17+
InChIKeyGJEOVAFUZMLYKE-AKZANHIPSA-N
XLogP3.13
TPSA142.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-3-benzylsulfonyl-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252308
ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 4307092
3-[5-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 45106053
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 7316181
[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 46252020
(6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252309
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 7316182
ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 2184001
ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 3420592
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251958
[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 46251909
(6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252010

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate (CID 46252063) is ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate is [H]/N=C1C(=C\c2ccc(-c3cccc(C(=O)OCC)c3)o2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1.
What is the InChIKey of ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is GJEOVAFUZMLYKE-AKZANHIPSA-N. The full InChI is InChI=1S/C21H18N4O6S2/c1-3-30-19(27)13-7-5-6-12(10-13)16-9-8-14(31-16)11-15-17(22)25-20(23-18(15)26)32-24-21(25)33(28,29)4-2/h5-11,22H,3-4H2,1-2H3/b15-11-,22-17+.
What are the key properties of ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?
ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 486.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 46252063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).