ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate

C15H16N2O3S — CID 80569082

IUPACethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C15H16N2O3S/c1-2-19-14(18)12-10-21-15(16-12)17-7-8-20-13-6-4-3-5-11(13)9-17/h3-6,10H,2,7-9H2,1H3
InChIKeyBRJRCAMOWDJFPZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.72
Rot. Bonds3

About ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 80569082) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID80569082
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C15H16N2O3S/c1-2-19-14(18)12-10-21-15(16-12)17-7-8-20-13-6-4-3-5-11(13)9-17/h3-6,10H,2,7-9H2,1H3
InChIKeyBRJRCAMOWDJFPZ-UHFFFAOYSA-N
XLogP2.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate (CID 80569082) is ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCOc3ccccc3C2)n1.
What is the InChIKey of ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is BRJRCAMOWDJFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-19-14(18)12-10-21-15(16-12)17-7-8-20-13-6-4-3-5-11(13)9-17/h3-6,10H,2,7-9H2,1H3.
What are the key properties of ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80569082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).