7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H13N3O3S — CID 13188217

IUPAC7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(/C=C/c2cc(=O)n3ncsc3n2)cc1OC
InChIInChI=1S/C15H13N3O3S/c1-20-12-6-4-10(7-13(12)21-2)3-5-11-8-14(19)18-15(17-11)22-9-16-18/h3-9H,1-2H3/b5-3+
InChIKeyXDIGCEXHUPTFMS-HWKANZROSA-N
MW315.35 g/mol
LogP2.34
Rot. Bonds4

About 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13188217) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID13188217
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(/C=C/c2cc(=O)n3ncsc3n2)cc1OC
InChIInChI=1S/C15H13N3O3S/c1-20-12-6-4-10(7-13(12)21-2)3-5-11-8-14(19)18-15(17-11)22-9-16-18/h3-9H,1-2H3/b5-3+
InChIKeyXDIGCEXHUPTFMS-HWKANZROSA-N
XLogP2.34
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188213
4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2833133
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methylthiophene
CID 18738932
(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18838065
CID 102068140
CID 102068140
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
CID 6447756
(E)-3-(3,4-dimethoxyphenyl)-1-(2,4-dimethylimidazol-1-yl)prop-2-en-1-one
CID 5290739
6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54461568
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 13188217) is 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(/C=C/c2cc(=O)n3ncsc3n2)cc1OC.
What is the InChIKey of 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XDIGCEXHUPTFMS-HWKANZROSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-12-6-4-10(7-13(12)21-2)3-5-11-8-14(19)18-15(17-11)22-9-16-18/h3-9H,1-2H3/b5-3+.
What are the key properties of 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 315.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13188217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).