[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

C17H19NO4S — CID 2814903

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C17H19NO4S/c1-17(2,3)16(19)22-9-15-18-12(10-23-15)11-4-5-13-14(8-11)21-7-6-20-13/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyNUMVDKJUAHFBSR-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.67
Rot. Bonds3

About [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 2814903) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID2814903
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C17H19NO4S/c1-17(2,3)16(19)22-9-15-18-12(10-23-15)11-4-5-13-14(8-11)21-7-6-20-13/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyNUMVDKJUAHFBSR-UHFFFAOYSA-N
XLogP3.67
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (CID 2814903) is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NUMVDKJUAHFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-17(2,3)16(19)22-9-15-18-12(10-23-15)11-4-5-13-14(8-11)21-7-6-20-13/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 333.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 2814903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).