4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid

C13H15NO4S — CID 78980529

IUPAC4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
SMILESCc1ccc(O)c(C(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C13H15NO4S/c1-8-2-3-11(15)9(6-8)12(16)14-4-5-19-7-10(14)13(17)18/h2-3,6,10,15H,4-5,7H2,1H3,(H,17,18)
InChIKeyMWFSXQYTJQTFFF-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.34
Rot. Bonds2

About 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid

4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 78980529) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID78980529
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
SMILESCc1ccc(O)c(C(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C13H15NO4S/c1-8-2-3-11(15)9(6-8)12(16)14-4-5-19-7-10(14)13(17)18/h2-3,6,10,15H,4-5,7H2,1H3,(H,17,18)
InChIKeyMWFSXQYTJQTFFF-UHFFFAOYSA-N
XLogP1.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901491
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
(4R)-3-(2,5-dihydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107721616
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 78980377
(4R)-3-(5-fluoro-2-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 115298473
4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 82901000
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
2-cyclopropyl-3-(2-hydroxy-5-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780524
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
(5-fluoro-2-hydroxyphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 115299119

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid (CID 78980529) is 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid is Cc1ccc(O)c(C(=O)N2CCSCC2C(=O)O)c1.
What is the InChIKey of 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is MWFSXQYTJQTFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8-2-3-11(15)9(6-8)12(16)14-4-5-19-7-10(14)13(17)18/h2-3,6,10,15H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid?
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).