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

C15H14N2O5S — CID 125131729

IUPAC2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C15H14N2O5S/c1-8-13(22-11-5-3-2-4-10(11)21-8)14(18)16-6-12-17-9(7-23-12)15(19)20/h2-5,7-8,13H,6H2,1H3,(H,16,18)(H,19,20)/t8-,13-/m0/s1
InChIKeyHFCZLOCYDZVEJW-SDBXPKJASA-N
MW334.35 g/mol
LogP1.69
Rot. Bonds4

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

2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 125131729) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID125131729
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C15H14N2O5S/c1-8-13(22-11-5-3-2-4-10(11)21-8)14(18)16-6-12-17-9(7-23-12)15(19)20/h2-5,7-8,13H,6H2,1H3,(H,16,18)(H,19,20)/t8-,13-/m0/s1
InChIKeyHFCZLOCYDZVEJW-SDBXPKJASA-N
XLogP1.69
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 126777085
2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245083
(2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95293563
2-[[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125154130
(2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52524866
2-[(cyclopent-3-ene-1-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380657
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341
(2R,3R)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485074
(2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485077
(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52533653
2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99774704

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 125131729) is 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HFCZLOCYDZVEJW-SDBXPKJASA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-8-13(22-11-5-3-2-4-10(11)21-8)14(18)16-6-12-17-9(7-23-12)15(19)20/h2-5,7-8,13H,6H2,1H3,(H,16,18)(H,19,20)/t8-,13-/m0/s1.
What are the key properties of 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 125131729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).