(6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C12H9N5O6S2 — CID 46252707

IUPAC(6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc([N+](=O)[O-])o2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C12H9N5O6S2/c1-2-25(21,22)12-15-16-9(13)7(10(18)14-11(16)24-12)5-6-3-4-8(23-6)17(19)20/h3-5,13H,2H2,1H3/b7-5+,13-9-
InChIKeyKKDZISKAXMFTDP-HUZLQASOSA-N
MW383.37 g/mol
LogP1.20
Rot. Bonds3

About (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252707) has the molecular formula C12H9N5O6S2 and a molecular weight of 383.37 g/mol. Its IUPAC name is (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46252707
Molecular FormulaC12H9N5O6S2
Molecular Weight383.37 g/mol
Exact Mass383.00
IUPAC Name(6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc([N+](=O)[O-])o2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C12H9N5O6S2/c1-2-25(21,22)12-15-16-9(13)7(10(18)14-11(16)24-12)5-6-3-4-8(23-6)17(19)20/h3-5,13H,2H2,1H3/b7-5+,13-9-
InChIKeyKKDZISKAXMFTDP-HUZLQASOSA-N
XLogP1.20
TPSA159.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.20
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one 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

(6E)-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252634
(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46257347
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252645
(6E)-2-ethyl-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254885
[4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 56727276
6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2890108
(6Z)-2-ethylsulfonyl-5-imino-6-[[4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727263
5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1334065
5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3594706
2-butyl-5-imino-6-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2903073
6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892743
(6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252612

Frequently Asked Questions

What is the IUPAC name of (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252707) is (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc([N+](=O)[O-])o2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.
What is the InChIKey of (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KKDZISKAXMFTDP-HUZLQASOSA-N. The full InChI is InChI=1S/C12H9N5O6S2/c1-2-25(21,22)12-15-16-9(13)7(10(18)14-11(16)24-12)5-6-3-4-8(23-6)17(19)20/h3-5,13H,2H2,1H3/b7-5+,13-9-.
What are the key properties of (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 383.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).