4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole

C15H11NO4S — CID 5303616

IUPAC4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole
SMILESc1coc(-c2nc(COc3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C15H11NO4S/c1-2-13(17-5-1)15-16-10(8-21-15)7-18-11-3-4-12-14(6-11)20-9-19-12/h1-6,8H,7,9H2
InChIKeyVHHJSHRIRPJYAY-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.71
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole

4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole (PubChem CID 5303616) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole
PubChem CID5303616
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole
SMILESc1coc(-c2nc(COc3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C15H11NO4S/c1-2-13(17-5-1)15-16-10(8-21-15)7-18-11-3-4-12-14(6-11)20-9-19-12/h1-6,8H,7,9H2
InChIKeyVHHJSHRIRPJYAY-UHFFFAOYSA-N
XLogP3.71
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole (CID 5303616) is 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole is c1coc(-c2nc(COc3ccc4c(c3)OCO4)cs2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole?
The InChIKey is VHHJSHRIRPJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-2-13(17-5-1)15-16-10(8-21-15)7-18-11-3-4-12-14(6-11)20-9-19-12/h1-6,8H,7,9H2.
What are the key properties of 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole?
4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole has a molecular weight of 301.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole is sourced from PubChem (CID 5303616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).