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

C19H16ClNO3S — CID 2742482

IUPAC2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
SMILESClc1ccccc1OCc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C19H16ClNO3S/c20-14-4-1-2-5-16(14)24-11-19-21-15(12-25-19)13-6-7-17-18(10-13)23-9-3-8-22-17/h1-2,4-7,10,12H,3,8-9,11H2
InChIKeyZOWYXWKOEHARCJ-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.20
Rot. Bonds4

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

2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole (PubChem CID 2742482) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
PubChem CID2742482
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
SMILESClc1ccccc1OCc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C19H16ClNO3S/c20-14-4-1-2-5-16(14)24-11-19-21-15(12-25-19)13-6-7-17-18(10-13)23-9-3-8-22-17/h1-2,4-7,10,12H,3,8-9,11H2
InChIKeyZOWYXWKOEHARCJ-UHFFFAOYSA-N
XLogP5.20
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole (CID 2742482) is 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole is Clc1ccccc1OCc1nc(-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
The InChIKey is ZOWYXWKOEHARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c20-14-4-1-2-5-16(14)24-11-19-21-15(12-25-19)13-6-7-17-18(10-13)23-9-3-8-22-17/h1-2,4-7,10,12H,3,8-9,11H2.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole?
2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole has a molecular weight of 373.86 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole is sourced from PubChem (CID 2742482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).