2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid

C15H20N2O4S — CID 66932908

IUPAC2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid
SMILESCC1(C)CC(=O)c2sc(N3CCOC(CC(=O)O)C3)nc2C1
InChIInChI=1S/C15H20N2O4S/c1-15(2)6-10-13(11(18)7-15)22-14(16-10)17-3-4-21-9(8-17)5-12(19)20/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyPASCINFRKOHWSR-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.98
Rot. Bonds3

About 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid

2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid (PubChem CID 66932908) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid
PubChem CID66932908
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid
SMILESCC1(C)CC(=O)c2sc(N3CCOC(CC(=O)O)C3)nc2C1
InChIInChI=1S/C15H20N2O4S/c1-15(2)6-10-13(11(18)7-15)22-14(16-10)17-3-4-21-9(8-17)5-12(19)20/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyPASCINFRKOHWSR-UHFFFAOYSA-N
XLogP1.98
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid with MolForge

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Related Compounds

5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one
CID 62091133
2-[5-(dimethylamino)-3-methyl-2-oxoimidazolidin-1-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 13387728
2-(4-pyridin-4-ylmorpholin-2-yl)acetic acid
CID 66435959
2-[4-(3-methylquinoxalin-2-yl)morpholin-2-yl]acetic acid
CID 66435975
2-[4-(5-methyl-2-pyridinyl)morpholin-2-yl]acetic acid
CID 66433835
2-[4-(6-ethoxy-5-methylpyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 66434220
2-[4-(6-methoxypyrazin-2-yl)morpholin-2-yl]acetic acid
CID 66433439
2-[(2S)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 124515375
2-[4-(2,5-dimethyl-1,3-thiazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 120527656
2-[4-(6-ethoxypyrazin-2-yl)morpholin-2-yl]acetic acid
CID 66435962
2-[4-(2,4,4-trimethylcyclopentyl)morpholin-2-yl]acetic acid
CID 106664270
2-[4-(6-carbamoyl-2-pyridinyl)morpholin-2-yl]acetic acid
CID 66435001

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid (CID 66932908) is 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid is CC1(C)CC(=O)c2sc(N3CCOC(CC(=O)O)C3)nc2C1.
What is the InChIKey of 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid?
The InChIKey is PASCINFRKOHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-15(2)6-10-13(11(18)7-15)22-14(16-10)17-3-4-21-9(8-17)5-12(19)20/h9H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid?
2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid has a molecular weight of 324.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 66932908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).