2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid

C14H14N2O3S — CID 115424418

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N2CCOc3ccccc3C2)nc1C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-9-12(13(17)18)15-14(20-9)16-6-7-19-11-5-3-2-4-10(11)8-16/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyPJPXTGCELZMLRW-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.55
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115424418) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115424418
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N2CCOc3ccccc3C2)nc1C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-9-12(13(17)18)15-14(20-9)16-6-7-19-11-5-3-2-4-10(11)8-16/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyPJPXTGCELZMLRW-UHFFFAOYSA-N
XLogP2.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115424418) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(N2CCOc3ccccc3C2)nc1C(=O)O.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is PJPXTGCELZMLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9-12(13(17)18)15-14(20-9)16-6-7-19-11-5-3-2-4-10(11)8-16/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).