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

C13H13NO2S — CID 2742348

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C13H13NO2S/c1-9-14-11(8-17-9)10-3-4-12-13(7-10)16-6-2-5-15-12/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNZODDNKEPZILBV-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.28
Rot. Bonds1

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole (PubChem CID 2742348) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole
PubChem CID2742348
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C13H13NO2S/c1-9-14-11(8-17-9)10-3-4-12-13(7-10)16-6-2-5-15-12/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNZODDNKEPZILBV-UHFFFAOYSA-N
XLogP3.28
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole (CID 2742348) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole is Cc1nc(-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole?
The InChIKey is NZODDNKEPZILBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-14-11(8-17-9)10-3-4-12-13(7-10)16-6-2-5-15-12/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,3-thiazole has a molecular weight of 247.32 g/mol, XLogP of 3.28, 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)-2-methyl-1,3-thiazole is sourced from PubChem (CID 2742348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).