ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate

C14H12BrNO4S — CID 115422134

IUPACethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(Br)c3c(c2)OCCO3)n1
InChIInChI=1S/C14H12BrNO4S/c1-2-18-14(17)10-7-21-13(16-10)8-5-9(15)12-11(6-8)19-3-4-20-12/h5-7H,2-4H2,1H3
InChIKeyDHUKLOWRZZCUNC-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.52
Rot. Bonds3

About ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate (PubChem CID 115422134) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate
PubChem CID115422134
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Nameethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(Br)c3c(c2)OCCO3)n1
InChIInChI=1S/C14H12BrNO4S/c1-2-18-14(17)10-7-21-13(16-10)8-5-9(15)12-11(6-8)19-3-4-20-12/h5-7H,2-4H2,1H3
InChIKeyDHUKLOWRZZCUNC-UHFFFAOYSA-N
XLogP3.52
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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 ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone
CID 64542807
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46611627
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526109
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 137146915
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326631
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate (CID 115422134) is ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cc(Br)c3c(c2)OCCO3)n1.
What is the InChIKey of ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is DHUKLOWRZZCUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-2-18-14(17)10-7-21-13(16-10)8-5-9(15)12-11(6-8)19-3-4-20-12/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 370.22 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).