methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate

C14H12BrNO4S — CID 106510466

IUPACmethyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1-c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H12BrNO4S/c1-18-14(17)11-13(21-7-16-11)8-5-9(15)12-10(6-8)19-3-2-4-20-12/h5-7H,2-4H2,1H3
InChIKeyNQHUXHJPSLEBSD-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.52
Rot. Bonds2

About methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate

methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106510466) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate
PubChem CID106510466
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Namemethyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1-c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H12BrNO4S/c1-18-14(17)11-13(21-7-16-11)8-5-9(15)12-10(6-8)19-3-2-4-20-12/h5-7H,2-4H2,1H3
InChIKeyNQHUXHJPSLEBSD-UHFFFAOYSA-N
XLogP3.52
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate (CID 106510466) is methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1-c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is NQHUXHJPSLEBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-18-14(17)11-13(21-7-16-11)8-5-9(15)12-10(6-8)19-3-2-4-20-12/h5-7H,2-4H2,1H3.
What are the key properties of methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate?
methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 370.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106510466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).