(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate

C15H13N3O4S — CID 8737378

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate
SMILESCc1cc(=O)n2nc(COC(=O)c3ccc(CO)cc3)sc2n1
InChIInChI=1S/C15H13N3O4S/c1-9-6-13(20)18-15(16-9)23-12(17-18)8-22-14(21)11-4-2-10(7-19)3-5-11/h2-6,19H,7-8H2,1H3
InChIKeyANPNKQHMBMZLAE-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.31
Rot. Bonds4

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate (PubChem CID 8737378) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate
PubChem CID8737378
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate
SMILESCc1cc(=O)n2nc(COC(=O)c3ccc(CO)cc3)sc2n1
InChIInChI=1S/C15H13N3O4S/c1-9-6-13(20)18-15(16-9)23-12(17-18)8-22-14(21)11-4-2-10(7-19)3-5-11/h2-6,19H,7-8H2,1H3
InChIKeyANPNKQHMBMZLAE-UHFFFAOYSA-N
XLogP1.31
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8851267
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 9382317
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 8985546
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropoxy)benzoate
CID 8957849
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882174
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate
CID 167936987
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 9309332
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate
CID 9310285
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8943488
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate
CID 8735654
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935555

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate (CID 8737378) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate is Cc1cc(=O)n2nc(COC(=O)c3ccc(CO)cc3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate?
The InChIKey is ANPNKQHMBMZLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-9-6-13(20)18-15(16-9)23-12(17-18)8-22-14(21)11-4-2-10(7-19)3-5-11/h2-6,19H,7-8H2,1H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate has a molecular weight of 331.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8737378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).