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

C20H19N5OS — CID 7741138

IUPAC(6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(C)n(Cc3ccccc3)c2C)/C(=O)N=C2SC(C)=NN2/1
InChIInChI=1S/C20H19N5OS/c1-12-9-16(13(2)24(12)11-15-7-5-4-6-8-15)10-17-18(21)25-20(22-19(17)26)27-14(3)23-25/h4-10,21H,11H2,1-3H3/b17-10+,21-18-
InChIKeyAHNHRJXODLAYIN-OPYGLYCDSA-N
MW377.47 g/mol
LogP3.79
Rot. Bonds3

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

(6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 7741138) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID7741138
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(C)n(Cc3ccccc3)c2C)/C(=O)N=C2SC(C)=NN2/1
InChIInChI=1S/C20H19N5OS/c1-12-9-16(13(2)24(12)11-15-7-5-4-6-8-15)10-17-18(21)25-20(22-19(17)26)27-14(3)23-25/h4-10,21H,11H2,1-3H3/b17-10+,21-18-
InChIKeyAHNHRJXODLAYIN-OPYGLYCDSA-N
XLogP3.79
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.79
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-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1828762
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6049729
6-{(Z)-1-[1-(4-Fluorobenzyl)-1H-pyrrol-2-YL]methylidene}-5-imino-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-one
CID 6107078
5-imino-6-{[1-(2-methylbenzyl)-1H-pyrrol-2-yl]methylene}-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 706114
(6Z)-6-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-5-imino-3-phenyl-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1388711
(6E)-6-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-5-imino-2-isopropyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 7313089
6-{[2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}-5-imino-3-phenyl-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 989579
(6Z)-6-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylidene}-5-imino-3-phenyl-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1957187
(6Z)-6-[(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-2-ethyl-5-imino-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5856713
(E)-6-((2,5-dimethyl-1-(p-tolyl)-1H-pyrrol-3-yl)methylene)-5-imino-2-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one
CID 5915061
(6E)-6-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5952832
(6Z)-5-Imino-6-({1-[(4-methylphenyl)methyl]-1H-pyrrol-2-YL}methylidene)-5H,6H,7H-[1,3]thiazolo[3,2-A]pyrimidin-7-one
CID 6018994

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 7741138) is (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(Cc3ccccc3)c2C)/C(=O)N=C2SC(C)=NN2/1.
What is the InChIKey of (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is AHNHRJXODLAYIN-OPYGLYCDSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-12-9-16(13(2)24(12)11-15-7-5-4-6-8-15)10-17-18(21)25-20(22-19(17)26)27-14(3)23-25/h4-10,21H,11H2,1-3H3/b17-10+,21-18-.
What are the key properties of (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 377.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 7741138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).