7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H15N3O2S2 — CID 20874092

IUPAC7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(SCc2cc(=O)n3nc(-c4ccccc4)sc3n2)cc1
InChIInChI=1S/C19H15N3O2S2/c1-24-15-7-9-16(10-8-15)25-12-14-11-17(23)22-19(20-14)26-18(21-22)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyPYJAPCFPWVXAAW-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.12
Rot. Bonds5

About 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874092) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874092
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(SCc2cc(=O)n3nc(-c4ccccc4)sc3n2)cc1
InChIInChI=1S/C19H15N3O2S2/c1-24-15-7-9-16(10-8-15)25-12-14-11-17(23)22-19(20-14)26-18(21-22)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyPYJAPCFPWVXAAW-UHFFFAOYSA-N
XLogP4.12
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874091
2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50778127
2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50777922
7-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803683
7-hydroxy-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135721986
1-(3-fluorophenyl)-3-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320993
1-(3,5-dimethoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320980
2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778022
N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063
7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938980
1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46321014
1-(2-methoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320971

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874092) is 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(SCc2cc(=O)n3nc(-c4ccccc4)sc3n2)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PYJAPCFPWVXAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-24-15-7-9-16(10-8-15)25-12-14-11-17(23)22-19(20-14)26-18(21-22)13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 381.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).