[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate

C21H18N2O5S — CID 46827242

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18N2O5S/c1-13(19(24)22-15-7-8-17-18(11-15)27-10-9-26-17)28-21(25)16-12-29-20(23-16)14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,22,24)
InChIKeyZHYZSGSVDSYTLI-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.77
Rot. Bonds5

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 46827242) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID46827242
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18N2O5S/c1-13(19(24)22-15-7-8-17-18(11-15)27-10-9-26-17)28-21(25)16-12-29-20(23-16)14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,22,24)
InChIKeyZHYZSGSVDSYTLI-UHFFFAOYSA-N
XLogP3.77
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55392818
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 26004581
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46625527
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030532
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2103722
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenyl-1,3-thiazol-4-yl)propanamide
CID 110332912

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate (CID 46827242) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(-c2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZHYZSGSVDSYTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-13(19(24)22-15-7-8-17-18(11-15)27-10-9-26-17)28-21(25)16-12-29-20(23-16)14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,22,24).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46827242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).