6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H7ClN4OS — CID 13188243

IUPAC6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(Cl)c(/C=C/c2cccnc2)nc2scnn12
InChIInChI=1S/C12H7ClN4OS/c13-10-9(4-3-8-2-1-5-14-6-8)16-12-17(11(10)18)15-7-19-12/h1-7H/b4-3+
InChIKeyHKBNYMKNARJPBA-ONEGZZNKSA-N
MW290.74 g/mol
LogP2.37
Rot. Bonds2

About 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13188243) has the molecular formula C12H7ClN4OS and a molecular weight of 290.74 g/mol. Its IUPAC name is 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID13188243
Molecular FormulaC12H7ClN4OS
Molecular Weight290.74 g/mol
Exact Mass290.00
IUPAC Name6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(Cl)c(/C=C/c2cccnc2)nc2scnn12
InChIInChI=1S/C12H7ClN4OS/c13-10-9(4-3-8-2-1-5-14-6-8)16-12-17(11(10)18)15-7-19-12/h1-7H/b4-3+
InChIKeyHKBNYMKNARJPBA-ONEGZZNKSA-N
XLogP2.37
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2,3-dimethyl-7-[(E)-2-pyridin-3-ylethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 13105930
2,3,5,6-tetrakis[(E)-2-pyridin-3-ylethenyl]pyrazine
CID 19937846
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
2-(2-aminophenyl)-7-(2-pyridin-3-ylethenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 54271130
3-[(E)-2-[3,5-bis[(E)-2-pyridin-3-ylethenyl]phenyl]ethenyl]pyridine
CID 175663425
2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188235
2-(3-methylphenyl)-7-(2-pyridin-3-ylethenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 54203423
1-methyl-5-[(E)-2-pyridin-3-ylethenyl]pyrazolo[1,5-a]pyrimidin-7-one
CID 13232092
7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188213
2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188238
3-[2-(2-chlorophenyl)ethenyl]pyridine
CID 70452077
3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 53245568

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 13188243) is 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1c(Cl)c(/C=C/c2cccnc2)nc2scnn12.
What is the InChIKey of 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HKBNYMKNARJPBA-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H7ClN4OS/c13-10-9(4-3-8-2-1-5-14-6-8)16-12-17(11(10)18)15-7-19-12/h1-7H/b4-3+.
What are the key properties of 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 290.74 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13188243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).