[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate

C16H15N3O6S — CID 46604829

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C16H15N3O6S/c1-9(20)17-16-19-11(8-26-16)15(22)25-7-14(21)18-10-2-3-12-13(6-10)24-5-4-23-12/h2-3,6,8H,4-5,7H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyAVSJEWYJENHIMY-UHFFFAOYSA-N
MW377.38 g/mol
LogP1.67
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 46604829) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID46604829
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C16H15N3O6S/c1-9(20)17-16-19-11(8-26-16)15(22)25-7-14(21)18-10-2-3-12-13(6-10)24-5-4-23-12/h2-3,6,8H,4-5,7H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyAVSJEWYJENHIMY-UHFFFAOYSA-N
XLogP1.67
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 26986173
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605170
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604962
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605012
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985432
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605035
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786473
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830684
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46510669
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605172

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate (CID 46604829) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate is CC(=O)Nc1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is AVSJEWYJENHIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c1-9(20)17-16-19-11(8-26-16)15(22)25-7-14(21)18-10-2-3-12-13(6-10)24-5-4-23-12/h2-3,6,8H,4-5,7H2,1H3,(H,18,21)(H,17,19,20).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46604829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).