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

C12H11NO2S — CID 82129027

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
SMILESc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C12H11NO2S/c1-4-14-11-3-2-9(6-12(11)15-5-1)10-7-16-8-13-10/h2-3,6-8H,1,4-5H2
InChIKeyDFRSONOOALPDRD-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.97
Rot. Bonds1

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole (PubChem CID 82129027) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
PubChem CID82129027
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
SMILESc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C12H11NO2S/c1-4-14-11-3-2-9(6-12(11)15-5-1)10-7-16-8-13-10/h2-3,6-8H,1,4-5H2
InChIKeyDFRSONOOALPDRD-UHFFFAOYSA-N
XLogP2.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82135440
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
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)-2-phenyl-1,3-thiazole
CID 9320259
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 9441746
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60696357
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 9421307

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole (CID 82129027) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole is c1nc(-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The InChIKey is DFRSONOOALPDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-4-14-11-3-2-9(6-12(11)15-5-1)10-7-16-8-13-10/h2-3,6-8H,1,4-5H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole has a molecular weight of 233.29 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole is sourced from PubChem (CID 82129027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).