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

C25H23N5O2S — CID 1007131

IUPAC6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cn(CCOc3ccc(C)cc3C)c3ccccc23)C(=O)N=C2SC(C)=NN21
InChIInChI=1S/C25H23N5O2S/c1-15-8-9-22(16(2)12-15)32-11-10-29-14-18(19-6-4-5-7-21(19)29)13-20-23(26)30-25(27-24(20)31)33-17(3)28-30/h4-9,12-14,26H,10-11H2,1-3H3/b20-13?,26-23-
InChIKeySZIJAQIGCWOMOU-ZCJPNEOBSA-N
MW457.56 g/mol
LogP4.98
Rot. Bonds5

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

6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1007131) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID1007131
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cn(CCOc3ccc(C)cc3C)c3ccccc23)C(=O)N=C2SC(C)=NN21
InChIInChI=1S/C25H23N5O2S/c1-15-8-9-22(16(2)12-15)32-11-10-29-14-18(19-6-4-5-7-21(19)29)13-20-23(26)30-25(27-24(20)31)33-17(3)28-30/h4-9,12-14,26H,10-11H2,1-3H3/b20-13?,26-23-
InChIKeySZIJAQIGCWOMOU-ZCJPNEOBSA-N
XLogP4.98
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.98
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

6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3824527
6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5111049
2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5132897
6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3779143
2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4920958
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
5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4917887
(6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2029869
(6E)-6-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6037298
(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
2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4871815
2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3598941

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 1007131) is 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCOc3ccc(C)cc3C)c3ccccc23)C(=O)N=C2SC(C)=NN21.
What is the InChIKey of 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is SZIJAQIGCWOMOU-ZCJPNEOBSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-15-8-9-22(16(2)12-15)32-11-10-29-14-18(19-6-4-5-7-21(19)29)13-20-23(26)30-25(27-24(20)31)33-17(3)28-30/h4-9,12-14,26H,10-11H2,1-3H3/b20-13?,26-23-.
What are the key properties of 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 457.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1007131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).