2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid

C15H12N2O4S — CID 6620102

IUPAC2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid
SMILESCc1cc2nc(CSc3ccccc3C(=O)O)cc(=O)n2o1
InChIInChI=1S/C15H12N2O4S/c1-9-6-13-16-10(7-14(18)17(13)21-9)8-22-12-5-3-2-4-11(12)15(19)20/h2-7H,8H2,1H3,(H,19,20)
InChIKeyLNNXIEFPAAUGTH-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.59
Rot. Bonds4

About 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid

2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid (PubChem CID 6620102) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid
PubChem CID6620102
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid
SMILESCc1cc2nc(CSc3ccccc3C(=O)O)cc(=O)n2o1
InChIInChI=1S/C15H12N2O4S/c1-9-6-13-16-10(7-14(18)17(13)21-9)8-22-12-5-3-2-4-11(12)15(19)20/h2-7H,8H2,1H3,(H,19,20)
InChIKeyLNNXIEFPAAUGTH-UHFFFAOYSA-N
XLogP2.59
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid with MolForge

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Related Compounds

2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336510
4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336506
4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336512
(2R)-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-(4-methylphenoxy)propanamide
CID 51692094
3-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336515
1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
CID 50798666
3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 50798646
N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide
CID 50798625
4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 20939305
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-phenylbutanoate
CID 20946594
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid (CID 6620102) is 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid is Cc1cc2nc(CSc3ccccc3C(=O)O)cc(=O)n2o1.
What is the InChIKey of 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid?
The InChIKey is LNNXIEFPAAUGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-9-6-13-16-10(7-14(18)17(13)21-9)8-22-12-5-3-2-4-11(12)15(19)20/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid?
2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid has a molecular weight of 316.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 6620102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).