(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C21H18N6O4S — CID 46260007

IUPAC(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C21H18N6O4S/c1-12-4-5-13(27(29)30)10-15(12)17-7-6-14(31-17)11-16-18(22)26-20(23-19(16)28)32-21(24-26)25-8-2-3-9-25/h4-7,10-11,22H,2-3,8-9H2,1H3/b16-11+,22-18-
InChIKeyQRAPCEPHPOZRTD-POQVLUGQSA-N
MW450.48 g/mol
LogP3.84
Rot. Bonds3

About (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46260007) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46260007
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C21H18N6O4S/c1-12-4-5-13(27(29)30)10-15(12)17-7-6-14(31-17)11-16-18(22)26-20(23-19(16)28)32-21(24-26)25-8-2-3-9-25/h4-7,10-11,22H,2-3,8-9H2,1H3/b16-11+,22-18-
InChIKeyQRAPCEPHPOZRTD-POQVLUGQSA-N
XLogP3.84
TPSA128.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(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
(6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254990
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254900
(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260196
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]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2890108
(6Z)-5-imino-6-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349755
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
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
(6Z)-6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6534000
(6E)-6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260094
(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 45106292

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46260007) is (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)/C(=O)N=C2SC(N3CCCC3)=NN2/1.
What is the InChIKey of (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is QRAPCEPHPOZRTD-POQVLUGQSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-12-4-5-13(27(29)30)10-15(12)17-7-6-14(31-17)11-16-18(22)26-20(23-19(16)28)32-21(24-26)25-8-2-3-9-25/h4-7,10-11,22H,2-3,8-9H2,1H3/b16-11+,22-18-.
What are the key properties of (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 450.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46260007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).