2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid

C13H15NO5S — CID 114343400

IUPAC2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(O)c1O
InChIInChI=1S/C13H15NO5S/c15-10-3-1-2-9(12(10)18)13(19)14-4-5-20-7-8(14)6-11(16)17/h1-3,8,15,18H,4-7H2,(H,16,17)
InChIKeyKULPFKFVHRDLJB-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.13
Rot. Bonds3

About 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 114343400) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID114343400
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(O)c1O
InChIInChI=1S/C13H15NO5S/c15-10-3-1-2-9(12(10)18)13(19)14-4-5-20-7-8(14)6-11(16)17/h1-3,8,15,18H,4-7H2,(H,16,17)
InChIKeyKULPFKFVHRDLJB-UHFFFAOYSA-N
XLogP1.13
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107794602
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444450
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid (CID 114343400) is 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cccc(O)c1O.
What is the InChIKey of 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is KULPFKFVHRDLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-10-3-1-2-9(12(10)18)13(19)14-4-5-20-7-8(14)6-11(16)17/h1-3,8,15,18H,4-7H2,(H,16,17).
What are the key properties of 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 297.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 114343400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).