[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C16H16N2O5S — CID 7954905

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H16N2O5S/c1-9-15(24-10(2)18-9)16(20)21-7-14(19)17-6-11-3-4-12-13(5-11)23-8-22-12/h3-5H,6-8H2,1-2H3,(H,17,19)
InChIKeyXATMDJRQMVMBHO-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.96
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7954905) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7954905
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H16N2O5S/c1-9-15(24-10(2)18-9)16(20)21-7-14(19)17-6-11-3-4-12-13(5-11)23-8-22-12/h3-5H,6-8H2,1-2H3,(H,17,19)
InChIKeyXATMDJRQMVMBHO-UHFFFAOYSA-N
XLogP1.96
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954881
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775958
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651361
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2553438
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
CID 3228589
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7954905) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is XATMDJRQMVMBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-9-15(24-10(2)18-9)16(20)21-7-14(19)17-6-11-3-4-12-13(5-11)23-8-22-12/h3-5H,6-8H2,1-2H3,(H,17,19).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7954905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).