[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H14FNO4S — CID 8820282

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14FNO4S/c20-14-4-1-12(2-5-14)18-21-15(11-26-18)10-25-19(22)13-3-6-16-17(9-13)24-8-7-23-16/h1-6,9,11H,7-8,10H2
InChIKeyCUCABNXPZWTYJS-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.08
Rot. Bonds4

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 8820282) has the molecular formula C19H14FNO4S and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID8820282
Molecular FormulaC19H14FNO4S
Molecular Weight371.39 g/mol
Exact Mass371.06
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14FNO4S/c20-14-4-1-12(2-5-14)18-21-15(11-26-18)10-25-19(22)13-3-6-16-17(9-13)24-8-7-23-16/h1-6,9,11H,7-8,10H2
InChIKeyCUCABNXPZWTYJS-UHFFFAOYSA-N
XLogP4.08
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 8820282) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is CUCABNXPZWTYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO4S/c20-14-4-1-12(2-5-14)18-21-15(11-26-18)10-25-19(22)13-3-6-16-17(9-13)24-8-7-23-16/h1-6,9,11H,7-8,10H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 8820282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).