5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole

C12H10BrNO2S — CID 82135440

IUPAC5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
SMILESBrc1scnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H10BrNO2S/c13-12-11(14-7-17-12)8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6-7H,1,4-5H2
InChIKeyGHQNFTQMKDLGQT-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.73
Rot. Bonds1

About 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole

5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole (PubChem CID 82135440) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
PubChem CID82135440
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
SMILESBrc1scnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H10BrNO2S/c13-12-11(14-7-17-12)8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6-7H,1,4-5H2
InChIKeyGHQNFTQMKDLGQT-UHFFFAOYSA-N
XLogP3.73
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
CID 112558898
2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
CID 102974620
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 61282341
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
CID 82122780
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823432

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The IUPAC name of 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole (CID 82135440) is 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole.
What is the SMILES notation for 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The canonical SMILES for 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole is Brc1scnc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The InChIKey is GHQNFTQMKDLGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-12-11(14-7-17-12)8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6-7H,1,4-5H2.
What are the key properties of 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole has a molecular weight of 312.19 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole is sourced from PubChem (CID 82135440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).