2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride

C19H18ClNO3S — CID 12005668

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride
SMILESCCOc1cccc(-c2csc(C3COc4ccccc4O3)n2)c1.Cl
InChIInChI=1S/C19H17NO3S.ClH/c1-2-21-14-7-5-6-13(10-14)15-12-24-19(20-15)18-11-22-16-8-3-4-9-17(16)23-18;/h3-10,12,18H,2,11H2,1H3;1H
InChIKeyJSAQBXWBKWJIRB-UHFFFAOYSA-N
MW375.88 g/mol
LogP5.14
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride (PubChem CID 12005668) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride
PubChem CID12005668
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride
SMILESCCOc1cccc(-c2csc(C3COc4ccccc4O3)n2)c1.Cl
InChIInChI=1S/C19H17NO3S.ClH/c1-2-21-14-7-5-6-13(10-14)15-12-24-19(20-15)18-11-22-16-8-3-4-9-17(16)23-18;/h3-10,12,18H,2,11H2,1H3;1H
InChIKeyJSAQBXWBKWJIRB-UHFFFAOYSA-N
XLogP5.14
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.88
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride (CID 12005668) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride is CCOc1cccc(-c2csc(C3COc4ccccc4O3)n2)c1.Cl.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride?
The InChIKey is JSAQBXWBKWJIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S.ClH/c1-2-21-14-7-5-6-13(10-14)15-12-24-19(20-15)18-11-22-16-8-3-4-9-17(16)23-18;/h3-10,12,18H,2,11H2,1H3;1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride has a molecular weight of 375.88 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(3-ethoxyphenyl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 12005668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).