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

C16H12N4O3S2 — CID 46254879

IUPAC(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(SCc3ccco3)o2)/C(=O)N=C2SC(C)=NN2/1
InChIInChI=1S/C16H12N4O3S2/c1-9-19-20-14(17)12(15(21)18-16(20)25-9)7-10-4-5-13(23-10)24-8-11-3-2-6-22-11/h2-7,17H,8H2,1H3/b12-7+,17-14-
InChIKeyYQPJUFWXJPPDJB-QAAGDFBMSA-N
MW372.43 g/mol
LogP3.80
Rot. Bonds4

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

(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46254879) has the molecular formula C16H12N4O3S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46254879
Molecular FormulaC16H12N4O3S2
Molecular Weight372.43 g/mol
Exact Mass372.04
IUPAC Name(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(SCc3ccco3)o2)/C(=O)N=C2SC(C)=NN2/1
InChIInChI=1S/C16H12N4O3S2/c1-9-19-20-14(17)12(15(21)18-16(20)25-9)7-10-4-5-13(23-10)24-8-11-3-2-6-22-11/h2-7,17H,8H2,1H3/b12-7+,17-14-
InChIKeyYQPJUFWXJPPDJB-QAAGDFBMSA-N
XLogP3.80
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46255004
(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46255019
(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46257347
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2300437
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292531
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6518902
(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 41121318
6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3834073
(5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 46254808
5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3380605
(6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6300922
6-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3780565

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46254879) is (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(SCc3ccco3)o2)/C(=O)N=C2SC(C)=NN2/1.
What is the InChIKey of (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is YQPJUFWXJPPDJB-QAAGDFBMSA-N. The full InChI is InChI=1S/C16H12N4O3S2/c1-9-19-20-14(17)12(15(21)18-16(20)25-9)7-10-4-5-13(23-10)24-8-11-3-2-6-22-11/h2-7,17H,8H2,1H3/b12-7+,17-14-.
What are the key properties of (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 372.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46254879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).