ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate

C14H14BrNO3S — CID 66868588

IUPACethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate
SMILESCCOC(=O)N1CC2=C(CCOc3cc(Br)ccc32)S1
InChIInChI=1S/C14H14BrNO3S/c1-2-18-14(17)16-8-11-10-4-3-9(15)7-12(10)19-6-5-13(11)20-16/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZCMIJMSPQNZFTK-UHFFFAOYSA-N
MW356.24 g/mol
LogP4.06
Rot. Bonds1

About ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate

ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate (PubChem CID 66868588) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate
PubChem CID66868588
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Nameethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate
SMILESCCOC(=O)N1CC2=C(CCOc3cc(Br)ccc32)S1
InChIInChI=1S/C14H14BrNO3S/c1-2-18-14(17)16-8-11-10-4-3-9(15)7-12(10)19-6-5-13(11)20-16/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZCMIJMSPQNZFTK-UHFFFAOYSA-N
XLogP4.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate?
The IUPAC name of ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate (CID 66868588) is ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate?
The canonical SMILES for ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate is CCOC(=O)N1CC2=C(CCOc3cc(Br)ccc32)S1.
What is the InChIKey of ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate?
The InChIKey is ZCMIJMSPQNZFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-2-18-14(17)16-8-11-10-4-3-9(15)7-12(10)19-6-5-13(11)20-16/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate?
ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate has a molecular weight of 356.24 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate is sourced from PubChem (CID 66868588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).