5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C30H25N5O2S — CID 4527104

IUPAC5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2c(C)n(CCOc3ccccc3)c3ccccc23)C(=O)N=C2SC(c3ccc(C)cc3)=NN21
InChIInChI=1S/C30H25N5O2S/c1-19-12-14-21(15-13-19)29-33-35-27(31)25(28(36)32-30(35)38-29)18-24-20(2)34(26-11-7-6-10-23(24)26)16-17-37-22-8-4-3-5-9-22/h3-15,18,31H,16-17H2,1-2H3/b25-18?,31-27-
InChIKeyOYTPTKKZBQHHSB-FJIRSLKUSA-N
MW519.63 g/mol
LogP6.00
Rot. Bonds6

About 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4527104) has the molecular formula C30H25N5O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID4527104
Molecular FormulaC30H25N5O2S
Molecular Weight519.63 g/mol
Exact Mass519.17
IUPAC Name5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2c(C)n(CCOc3ccccc3)c3ccccc23)C(=O)N=C2SC(c3ccc(C)cc3)=NN21
InChIInChI=1S/C30H25N5O2S/c1-19-12-14-21(15-13-19)29-33-35-27(31)25(28(36)32-30(35)38-29)18-24-20(2)34(26-11-7-6-10-23(24)26)16-17-37-22-8-4-3-5-9-22/h3-15,18,31H,16-17H2,1-2H3/b25-18?,31-27-
InChIKeyOYTPTKKZBQHHSB-FJIRSLKUSA-N
XLogP6.00
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
(6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 98472324
6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4565180
(6Z)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6151437
(6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 98235955
(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56691592
(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-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5032823
(6Z)-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2037166
5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3822741
6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3678900

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4527104) is 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2c(C)n(CCOc3ccccc3)c3ccccc23)C(=O)N=C2SC(c3ccc(C)cc3)=NN21.
What is the InChIKey of 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is OYTPTKKZBQHHSB-FJIRSLKUSA-N. The full InChI is InChI=1S/C30H25N5O2S/c1-19-12-14-21(15-13-19)29-33-35-27(31)25(28(36)32-30(35)38-29)18-24-20(2)34(26-11-7-6-10-23(24)26)16-17-37-22-8-4-3-5-9-22/h3-15,18,31H,16-17H2,1-2H3/b25-18?,31-27-.
What are the key properties of 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 519.63 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4527104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).