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

C19H14N4O2S — CID 13188235

IUPAC2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(-c2nn3c(=O)cc(/C=C/c4cccnc4)nc3s2)cc1
InChIInChI=1S/C19H14N4O2S/c1-25-16-8-5-14(6-9-16)18-22-23-17(24)11-15(21-19(23)26-18)7-4-13-3-2-10-20-12-13/h2-12H,1H3/b7-4+
InChIKeySFIMLGUDRCYLAZ-QPJJXVBHSA-N
MW362.41 g/mol
LogP3.39
Rot. Bonds4

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

2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13188235) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID13188235
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(-c2nn3c(=O)cc(/C=C/c4cccnc4)nc3s2)cc1
InChIInChI=1S/C19H14N4O2S/c1-25-16-8-5-14(6-9-16)18-22-23-17(24)11-15(21-19(23)26-18)7-4-13-3-2-10-20-12-13/h2-12H,1H3/b7-4+
InChIKeySFIMLGUDRCYLAZ-QPJJXVBHSA-N
XLogP3.39
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 13188235) is 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(-c2nn3c(=O)cc(/C=C/c4cccnc4)nc3s2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SFIMLGUDRCYLAZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-25-16-8-5-14(6-9-16)18-22-23-17(24)11-15(21-19(23)26-18)7-4-13-3-2-10-20-12-13/h2-12H,1H3/b7-4+.
What are the key properties of 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 362.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13188235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).