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

C18H15NO2S — CID 9320259

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1
InChIInChI=1S/C18H15NO2S/c1-2-5-13(6-3-1)18-19-15(12-22-18)14-7-8-16-17(11-14)21-10-4-9-20-16/h1-3,5-8,11-12H,4,9-10H2
InChIKeyRXQXYJXKVGFXKI-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.64
Rot. Bonds2

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole (PubChem CID 9320259) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
PubChem CID9320259
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1
InChIInChI=1S/C18H15NO2S/c1-2-5-13(6-3-1)18-19-15(12-22-18)14-7-8-16-17(11-14)21-10-4-9-20-16/h1-3,5-8,11-12H,4,9-10H2
InChIKeyRXQXYJXKVGFXKI-UHFFFAOYSA-N
XLogP4.64
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
6-(2-phenyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 82059333
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
CID 28942294
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 9441746
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 9421307
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole
CID 2811155
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 9420029
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-ol
CID 116889740
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965872

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole (CID 9320259) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole is c1ccc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole?
The InChIKey is RXQXYJXKVGFXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-2-5-13(6-3-1)18-19-15(12-22-18)14-7-8-16-17(11-14)21-10-4-9-20-16/h1-3,5-8,11-12H,4,9-10H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole has a molecular weight of 309.39 g/mol, XLogP of 4.64, 2 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)-2-phenyl-1,3-thiazole is sourced from PubChem (CID 9320259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).