(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

C20H11ClN4O3S2 — CID 2300437

IUPAC(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
SMILES[H]/N=C1C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)/C(=O)N=C2SC(c3ccco3)=NN2/1
InChIInChI=1S/C20H11ClN4O3S2/c21-11-3-6-13(7-4-11)29-16-8-5-12(28-16)10-14-17(22)25-20(23-18(14)26)30-19(24-25)15-2-1-9-27-15/h1-10,22H/b14-10-,22-17-
InChIKeyHVHJURNULQGGCF-HBKJATORSA-N
MW454.92 g/mol
LogP5.34
Rot. Bonds4

About (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

(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 (PubChem CID 2300437) has the molecular formula C20H11ClN4O3S2 and a molecular weight of 454.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2300437
Molecular FormulaC20H11ClN4O3S2
Molecular Weight454.92 g/mol
Exact Mass454.00
IUPAC Name(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
SMILES[H]/N=C1C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)/C(=O)N=C2SC(c3ccco3)=NN2/1
InChIInChI=1S/C20H11ClN4O3S2/c21-11-3-6-13(7-4-11)29-16-8-5-12(28-16)10-14-17(22)25-20(23-18(14)26)30-19(24-25)15-2-1-9-27-15/h1-10,22H/b14-10-,22-17-
InChIKeyHVHJURNULQGGCF-HBKJATORSA-N
XLogP5.34
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.34
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

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
(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
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505225
(6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253082
6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4887665
(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
6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3773463
(6E)-6-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2043936
(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
5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3380605
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3725016

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)/C(=O)N=C2SC(c3ccco3)=NN2/1.
What is the InChIKey of (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?
The InChIKey is HVHJURNULQGGCF-HBKJATORSA-N. The full InChI is InChI=1S/C20H11ClN4O3S2/c21-11-3-6-13(7-4-11)29-16-8-5-12(28-16)10-14-17(22)25-20(23-18(14)26)30-19(24-25)15-2-1-9-27-15/h1-10,22H/b14-10-,22-17-.
What are the key properties of (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?
(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 has a molecular weight of 454.92 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2300437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).