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

C20H19N5OS2 — CID 6070809

IUPAC(6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(Cc3ccccc3)c2C)/C(=O)N=C2SC(SC)=NN2/1
InChIInChI=1S/C20H19N5OS2/c1-12-9-15(13(2)24(12)11-14-7-5-4-6-8-14)10-16-17(21)25-19(22-18(16)26)28-20(23-25)27-3/h4-10,21H,11H2,1-3H3/b16-10-,21-17-
InChIKeyFVNRVQKBBBHKEU-BTPBCRSKSA-N
MW409.54 g/mol
LogP4.09
Rot. Bonds3

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

(6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6070809) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6070809
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name(6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(Cc3ccccc3)c2C)/C(=O)N=C2SC(SC)=NN2/1
InChIInChI=1S/C20H19N5OS2/c1-12-9-15(13(2)24(12)11-14-7-5-4-6-8-14)10-16-17(21)25-19(22-18(16)26)28-20(23-25)27-3/h4-10,21H,11H2,1-3H3/b16-10-,21-17-
InChIKeyFVNRVQKBBBHKEU-BTPBCRSKSA-N
XLogP4.09
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.09
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

(6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2045957
6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4594479
6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3785060
(6E)-6-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2009020
6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3729618
(6E)-2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2002072
2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2930180
(6Z)-2-benzylsulfanyl-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2005644
(6Z)-6-[[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2016399
6-[[1-(4-butan-2-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5002350
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6181664
(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2026113

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6070809) is (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(Cc3ccccc3)c2C)/C(=O)N=C2SC(SC)=NN2/1.
What is the InChIKey of (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is FVNRVQKBBBHKEU-BTPBCRSKSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-12-9-15(13(2)24(12)11-14-7-5-4-6-8-14)10-16-17(21)25-19(22-18(16)26)28-20(23-25)27-3/h4-10,21H,11H2,1-3H3/b16-10-,21-17-.
What are the key properties of (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 409.54 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6070809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).