2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C14H12N2O5S — CID 126777085

IUPAC2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C14H12N2O5S/c17-13(15-5-12-16-8(7-22-12)14(18)19)11-6-20-9-3-1-2-4-10(9)21-11/h1-4,7,11H,5-6H2,(H,15,17)(H,18,19)
InChIKeyAYJPCVMUPUMTMD-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.30
Rot. Bonds4

About 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 126777085) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID126777085
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C14H12N2O5S/c17-13(15-5-12-16-8(7-22-12)14(18)19)11-6-20-9-3-1-2-4-10(9)21-11/h1-4,7,11H,5-6H2,(H,15,17)(H,18,19)
InChIKeyAYJPCVMUPUMTMD-UHFFFAOYSA-N
XLogP1.30
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 146086644
2-[[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125154130
2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125131729
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292
2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372490
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47250318
N-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 78986031
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51098221
2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245083
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 126777085) is 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)C2COc3ccccc3O2)n1.
What is the InChIKey of 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AYJPCVMUPUMTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c17-13(15-5-12-16-8(7-22-12)14(18)19)11-6-20-9-3-1-2-4-10(9)21-11/h1-4,7,11H,5-6H2,(H,15,17)(H,18,19).
What are the key properties of 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 320.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 126777085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).