[2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C20H19N3O4S — CID 2364121

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3O4S/c1-13(24)21-14-6-8-15(9-7-14)22-18(25)12-27-20(26)11-10-19-23-16-4-2-3-5-17(16)28-19/h2-9H,10-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyMZDFMEIVBSCGMV-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.37
Rot. Bonds7

About [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2364121) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2364121
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3O4S/c1-13(24)21-14-6-8-15(9-7-14)22-18(25)12-27-20(26)11-10-19-23-16-4-2-3-5-17(16)28-19/h2-9H,10-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyMZDFMEIVBSCGMV-UHFFFAOYSA-N
XLogP3.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2364121) is [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CC(=O)Nc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is MZDFMEIVBSCGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13(24)21-14-6-8-15(9-7-14)22-18(25)12-27-20(26)11-10-19-23-16-4-2-3-5-17(16)28-19/h2-9H,10-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 397.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2364121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).