5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C15H9N5OS2 — CID 2928008

IUPAC5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccnc2)C(=O)N=C2SC(c3cccs3)=NN21
InChIInChI=1S/C15H9N5OS2/c16-12-10(7-9-3-1-5-17-8-9)13(21)18-15-20(12)19-14(23-15)11-4-2-6-22-11/h1-8,16H/b10-7?,16-12+
InChIKeyUYFHFQCPFGXBMV-WZXFQZDVSA-N
MW339.40 g/mol
LogP2.81
Rot. Bonds2

About 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2928008) has the molecular formula C15H9N5OS2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2928008
Molecular FormulaC15H9N5OS2
Molecular Weight339.40 g/mol
Exact Mass339.02
IUPAC Name5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccnc2)C(=O)N=C2SC(c3cccs3)=NN21
InChIInChI=1S/C15H9N5OS2/c16-12-10(7-9-3-1-5-17-8-9)13(21)18-15-20(12)19-14(23-15)11-4-2-6-22-11/h1-8,16H/b10-7?,16-12+
InChIKeyUYFHFQCPFGXBMV-WZXFQZDVSA-N
XLogP2.81
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.81
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)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2177608
5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3810226
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2040793
6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4640891
6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3834073
6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3816812
[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
CID 2003441
(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2018880
(6Z)-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024061
6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3563000
6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3338693
6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3796383

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2928008) is 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccnc2)C(=O)N=C2SC(c3cccs3)=NN21.
What is the InChIKey of 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is UYFHFQCPFGXBMV-WZXFQZDVSA-N. The full InChI is InChI=1S/C15H9N5OS2/c16-12-10(7-9-3-1-5-17-8-9)13(21)18-15-20(12)19-14(23-15)11-4-2-6-22-11/h1-8,16H/b10-7?,16-12+.
What are the key properties of 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 339.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2928008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).