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

C24H18FN5OS — CID 46253097

IUPAC(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2c(C)cccc2C)/C(=O)N=C2SC(c3ccc(F)cc3)=NN2/1
InChIInChI=1S/C24H18FN5OS/c1-14-5-3-6-15(2)20(14)29-12-4-7-18(29)13-19-21(26)30-24(27-22(19)31)32-23(28-30)16-8-10-17(25)11-9-16/h3-13,26H,1-2H3/b19-13+,26-21-
InChIKeyGFZACOUPCAOJST-JNHDIHBKSA-N
MW443.51 g/mol
LogP4.90
Rot. Bonds3

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

(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253097) has the molecular formula C24H18FN5OS and a molecular weight of 443.51 g/mol. Its IUPAC name is (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46253097
Molecular FormulaC24H18FN5OS
Molecular Weight443.51 g/mol
Exact Mass443.12
IUPAC Name(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2c(C)cccc2C)/C(=O)N=C2SC(c3ccc(F)cc3)=NN2/1
InChIInChI=1S/C24H18FN5OS/c1-14-5-3-6-15(2)20(14)29-12-4-7-18(29)13-19-21(26)30-24(27-22(19)31)32-23(28-30)16-8-10-17(25)11-9-16/h3-13,26H,1-2H3/b19-13+,26-21-
InChIKeyGFZACOUPCAOJST-JNHDIHBKSA-N
XLogP4.90
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.90
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

(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
6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3754235
5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895132
(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51520001
(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
5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007087
6-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
(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
(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
[2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3969878
(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6153230
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253097) is (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2c(C)cccc2C)/C(=O)N=C2SC(c3ccc(F)cc3)=NN2/1.
What is the InChIKey of (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is GFZACOUPCAOJST-JNHDIHBKSA-N. The full InChI is InChI=1S/C24H18FN5OS/c1-14-5-3-6-15(2)20(14)29-12-4-7-18(29)13-19-21(26)30-24(27-22(19)31)32-23(28-30)16-8-10-17(25)11-9-16/h3-13,26H,1-2H3/b19-13+,26-21-.
What are the key properties of (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 443.51 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).