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

C19H14Cl2N4O2S — CID 3780565

IUPAC6-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N=C2SC(C(C)C)=NN21
InChIInChI=1S/C19H14Cl2N4O2S/c1-9(2)18-24-25-16(22)14(17(26)23-19(25)28-18)8-13-3-4-15(27-13)10-5-11(20)7-12(21)6-10/h3-9,22H,1-2H3/b14-8?,22-16+
InChIKeyJWMZUHRCYYKYEM-VPOYQJGCSA-N
MW433.32 g/mol
LogP5.53
Rot. Bonds3

About 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

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 (PubChem CID 3780565) has the molecular formula C19H14Cl2N4O2S and a molecular weight of 433.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3780565
Molecular FormulaC19H14Cl2N4O2S
Molecular Weight433.32 g/mol
Exact Mass432.02
IUPAC Name6-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N=C2SC(C(C)C)=NN21
InChIInChI=1S/C19H14Cl2N4O2S/c1-9(2)18-24-25-16(22)14(17(26)23-19(25)28-18)8-13-3-4-15(27-13)10-5-11(20)7-12(21)6-10/h3-9,22H,1-2H3/b14-8?,22-16+
InChIKeyJWMZUHRCYYKYEM-VPOYQJGCSA-N
XLogP5.53
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349764
(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)-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-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1337161
(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
(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
4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
CID 41222179
(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5410235
(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253179
6-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3772677
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2929335
(6Z)-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\C(=Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N=C2SC(C(C)C)=NN21.
What is the InChIKey of 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?
The InChIKey is JWMZUHRCYYKYEM-VPOYQJGCSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2S/c1-9(2)18-24-25-16(22)14(17(26)23-19(25)28-18)8-13-3-4-15(27-13)10-5-11(20)7-12(21)6-10/h3-9,22H,1-2H3/b14-8?,22-16+.
What are the key properties of 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?
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 has a molecular weight of 433.32 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3780565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).