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

C25H21N5O3S — CID 46253119

IUPAC(6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccccc2OC)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
InChIInChI=1S/C25H21N5O3S/c1-16-8-3-5-11-20(16)33-15-22-28-30-23(26)18(24(31)27-25(30)34-22)14-17-9-7-13-29(17)19-10-4-6-12-21(19)32-2/h3-14,26H,15H2,1-2H3/b18-14+,26-23-
InChIKeyLOHRYTJWJQZWOI-ODAIOTROSA-N
MW471.54 g/mol
LogP4.49
Rot. Bonds6

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

(6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253119) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46253119
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name(6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccccc2OC)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
InChIInChI=1S/C25H21N5O3S/c1-16-8-3-5-11-20(16)33-15-22-28-30-23(26)18(24(31)27-25(30)34-22)14-17-9-7-13-29(17)19-10-4-6-12-21(19)32-2/h3-14,26H,15H2,1-2H3/b18-14+,26-23-
InChIKeyLOHRYTJWJQZWOI-ODAIOTROSA-N
XLogP4.49
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.49
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-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253114
(6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727829
5-imino-2-[(2-methylphenoxy)methyl]-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3742565
6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3784584
(6E)-6-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253059
(6Z)-2-ethyl-5-imino-6-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6523146
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
(6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 22306294
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6512827
(6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6518015
(6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253010
(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252981

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253119) is (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2ccccc2OC)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1.
What is the InChIKey of (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LOHRYTJWJQZWOI-ODAIOTROSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-16-8-3-5-11-20(16)33-15-22-28-30-23(26)18(24(31)27-25(30)34-22)14-17-9-7-13-29(17)19-10-4-6-12-21(19)32-2/h3-14,26H,15H2,1-2H3/b18-14+,26-23-.
What are the key properties of (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 471.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).