5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H16N4O4S — CID 4895236

IUPAC5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2coc3ccc(OC)cc3c2=O)C(=O)N=C2SC(C(C)C)=NN21
InChIInChI=1S/C19H16N4O4S/c1-9(2)18-22-23-16(20)13(17(25)21-19(23)28-18)6-10-8-27-14-5-4-11(26-3)7-12(14)15(10)24/h4-9,20H,1-3H3/b13-6?,20-16-
InChIKeyOPLDFFRIGJTDBH-ICZXSLMVSA-N
MW396.43 g/mol
LogP3.08
Rot. Bonds3

About 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4895236) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID4895236
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2coc3ccc(OC)cc3c2=O)C(=O)N=C2SC(C(C)C)=NN21
InChIInChI=1S/C19H16N4O4S/c1-9(2)18-22-23-16(20)13(17(25)21-19(23)28-18)6-10-8-27-14-5-4-11(26-3)7-12(14)15(10)24/h4-9,20H,1-3H3/b13-6?,20-16-
InChIKeyOPLDFFRIGJTDBH-ICZXSLMVSA-N
XLogP3.08
TPSA108.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.08
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-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3340989
5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4894223
5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1345836
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46258236
6-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3360689
(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 7263282
(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5410235
6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3961843
5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3603091
5-imino-6-[[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892472
6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3963008
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2027562

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4895236) is 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2coc3ccc(OC)cc3c2=O)C(=O)N=C2SC(C(C)C)=NN21.
What is the InChIKey of 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is OPLDFFRIGJTDBH-ICZXSLMVSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-9(2)18-22-23-16(20)13(17(25)21-19(23)28-18)6-10-8-27-14-5-4-11(26-3)7-12(14)15(10)24/h4-9,20H,1-3H3/b13-6?,20-16-.
What are the key properties of 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 396.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4895236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).