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

C20H15FN2O5S — CID 4019278

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H15FN2O5S/c21-14-4-1-12(2-5-14)15-11-29-20(22-15)23-18(24)10-28-19(25)13-3-6-16-17(9-13)27-8-7-26-16/h1-6,9,11H,7-8,10H2,(H,22,23,24)
InChIKeyAQSQQJOEBFRPAY-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.52
Rot. Bonds5

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

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 4019278) has the molecular formula C20H15FN2O5S and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID4019278
Molecular FormulaC20H15FN2O5S
Molecular Weight414.41 g/mol
Exact Mass414.07
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H15FN2O5S/c21-14-4-1-12(2-5-14)15-11-29-20(22-15)23-18(24)10-28-19(25)13-3-6-16-17(9-13)27-8-7-26-16/h1-6,9,11H,7-8,10H2,(H,22,23,24)
InChIKeyAQSQQJOEBFRPAY-UHFFFAOYSA-N
XLogP3.52
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 4019278) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is AQSQQJOEBFRPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5S/c21-14-4-1-12(2-5-14)15-11-29-20(22-15)23-18(24)10-28-19(25)13-3-6-16-17(9-13)27-8-7-26-16/h1-6,9,11H,7-8,10H2,(H,22,23,24).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 4019278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).