4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid

C16H14N2O6S — CID 119216582

IUPAC4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N2O6S/c19-15(18-3-4-22-6-11(18)16(20)21)10-7-25-14(17-10)9-1-2-12-13(5-9)24-8-23-12/h1-2,5,7,11H,3-4,6,8H2,(H,20,21)
InChIKeySMKREYSUBDDCKZ-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.46
Rot. Bonds3

About 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid

4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid (PubChem CID 119216582) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
PubChem CID119216582
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N2O6S/c19-15(18-3-4-22-6-11(18)16(20)21)10-7-25-14(17-10)9-1-2-12-13(5-9)24-8-23-12/h1-2,5,7,11H,3-4,6,8H2,(H,20,21)
InChIKeySMKREYSUBDDCKZ-UHFFFAOYSA-N
XLogP1.46
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216233
(3S)-4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 125150030
(3R)-4-[2-(2,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 125119411
4-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119215956
(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 125133089
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120570866
2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210699
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid
CID 125153602
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(3-phenylmorpholin-4-yl)methanone
CID 146229731

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid (CID 119216582) is 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is SMKREYSUBDDCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c19-15(18-3-4-22-6-11(18)16(20)21)10-7-25-14(17-10)9-1-2-12-13(5-9)24-8-23-12/h1-2,5,7,11H,3-4,6,8H2,(H,20,21).
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid?
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 362.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).