2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde

C15H16N2O3S — CID 107509104

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N2CCOc3ccccc3C2)sc1C=O
InChIInChI=1S/C15H16N2O3S/c1-19-10-12-14(9-18)21-15(16-12)17-6-7-20-13-5-3-2-4-11(13)8-17/h2-5,9H,6-8,10H2,1H3
InChIKeyLYKYNUBGESRXHM-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.50
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 107509104) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID107509104
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N2CCOc3ccccc3C2)sc1C=O
InChIInChI=1S/C15H16N2O3S/c1-19-10-12-14(9-18)21-15(16-12)17-6-7-20-13-5-3-2-4-11(13)8-17/h2-5,9H,6-8,10H2,1H3
InChIKeyLYKYNUBGESRXHM-UHFFFAOYSA-N
XLogP2.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (CID 107509104) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is COCc1nc(N2CCOc3ccccc3C2)sc1C=O.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is LYKYNUBGESRXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-19-10-12-14(9-18)21-15(16-12)17-6-7-20-13-5-3-2-4-11(13)8-17/h2-5,9H,6-8,10H2,1H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 304.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 107509104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).