6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H20N4O2S — CID 2937115

IUPAC6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(CC)cc2)C(=O)N=C2SC(COc3cccc(C)c3)=NN21
InChIInChI=1S/C22H20N4O2S/c1-3-15-7-9-16(10-8-15)12-18-20(23)26-22(24-21(18)27)29-19(25-26)13-28-17-6-4-5-14(2)11-17/h4-12,23H,3,13H2,1-2H3/b18-12?,23-20+
InChIKeyMVCKZQBMNOSLKR-MJIZGGCXSA-N
MW404.50 g/mol
LogP4.26
Rot. Bonds5

About 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2937115) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2937115
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(CC)cc2)C(=O)N=C2SC(COc3cccc(C)c3)=NN21
InChIInChI=1S/C22H20N4O2S/c1-3-15-7-9-16(10-8-15)12-18-20(23)26-22(24-21(18)27)29-19(25-26)13-28-17-6-4-5-14(2)11-17/h4-12,23H,3,13H2,1-2H3/b18-12?,23-20+
InChIKeyMVCKZQBMNOSLKR-MJIZGGCXSA-N
XLogP4.26
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.26
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-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499110
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
6-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3731699
6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3450507
(6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252612
(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 92968727
(6Z)-6-[[3-bromo-5-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6144490
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3716483
2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
(6Z)-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6185846
4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
CID 4018072

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2937115) is 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(CC)cc2)C(=O)N=C2SC(COc3cccc(C)c3)=NN21.
What is the InChIKey of 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is MVCKZQBMNOSLKR-MJIZGGCXSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-15-7-9-16(10-8-15)12-18-20(23)26-22(24-21(18)27)29-19(25-26)13-28-17-6-4-5-14(2)11-17/h4-12,23H,3,13H2,1-2H3/b18-12?,23-20+.
What are the key properties of 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 404.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylphenyl)methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2937115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).