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

C24H19N5O3S — CID 6538692

IUPAC(6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(Cc3ccc4c(c3)OCO4)c3ccccc23)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C24H19N5O3S/c1-2-21-27-29-22(25)17(23(30)26-24(29)33-21)10-15-12-28(18-6-4-3-5-16(15)18)11-14-7-8-19-20(9-14)32-13-31-19/h3-10,12,25H,2,11,13H2,1H3/b17-10-,25-22-
InChIKeyDBVWLBGDGRNBFH-YRSUKTSLSA-N
MW457.52 g/mol
LogP4.45
Rot. Bonds4

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

(6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6538692) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6538692
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name(6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(Cc3ccc4c(c3)OCO4)c3ccccc23)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C24H19N5O3S/c1-2-21-27-29-22(25)17(23(30)26-24(29)33-21)10-15-12-28(18-6-4-3-5-16(15)18)11-14-7-8-19-20(9-14)32-13-31-19/h3-10,12,25H,2,11,13H2,1H3/b17-10-,25-22-
InChIKeyDBVWLBGDGRNBFH-YRSUKTSLSA-N
XLogP4.45
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.45
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-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5350215
2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2896010
5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3786919
5-imino-6-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3754905
6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3462181
6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4258607
(6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6290088
6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3401238
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
(6E)-6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6392124
(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
6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3778218

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6538692) is (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(Cc3ccc4c(c3)OCO4)c3ccccc23)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is DBVWLBGDGRNBFH-YRSUKTSLSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-2-21-27-29-22(25)17(23(30)26-24(29)33-21)10-15-12-28(18-6-4-3-5-16(15)18)11-14-7-8-19-20(9-14)32-13-31-19/h3-10,12,25H,2,11,13H2,1H3/b17-10-,25-22-.
What are the key properties of (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 457.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6538692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).