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

C21H16N2O2S2 — CID 2811156

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)OCCCO5)cs3)s2)nc1
InChIInChI=1S/C21H16N2O2S2/c1-2-9-22-15(4-1)19-7-8-20(27-19)21-23-16(13-26-21)14-5-6-17-18(12-14)25-11-3-10-24-17/h1-2,4-9,12-13H,3,10-11H2
InChIKeyGXMMXWHMPUGVNC-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.76
Rot. Bonds3

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole (PubChem CID 2811156) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole
PubChem CID2811156
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)OCCCO5)cs3)s2)nc1
InChIInChI=1S/C21H16N2O2S2/c1-2-9-22-15(4-1)19-7-8-20(27-19)21-23-16(13-26-21)14-5-6-17-18(12-14)25-11-3-10-24-17/h1-2,4-9,12-13H,3,10-11H2
InChIKeyGXMMXWHMPUGVNC-UHFFFAOYSA-N
XLogP5.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole (CID 2811156) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)OCCCO5)cs3)s2)nc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole?
The InChIKey is GXMMXWHMPUGVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-2-9-22-15(4-1)19-7-8-20(27-19)21-23-16(13-26-21)14-5-6-17-18(12-14)25-11-3-10-24-17/h1-2,4-9,12-13H,3,10-11H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole has a molecular weight of 392.51 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole is sourced from PubChem (CID 2811156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).