[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate

C21H20N2O4S — CID 8625558

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H20N2O4S/c1-13-3-9-17-18(11-13)28-21(23-17)15-5-7-16(8-6-15)22-19(25)12-27-20(26)10-4-14(2)24/h3,5-9,11H,4,10,12H2,1-2H3,(H,22,25)
InChIKeyUJXZDBAYWUGNDW-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.12
Rot. Bonds7

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate (PubChem CID 8625558) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate
PubChem CID8625558
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H20N2O4S/c1-13-3-9-17-18(11-13)28-21(23-17)15-5-7-16(8-6-15)22-19(25)12-27-20(26)10-4-14(2)24/h3,5-9,11H,4,10,12H2,1-2H3,(H,22,25)
InChIKeyUJXZDBAYWUGNDW-UHFFFAOYSA-N
XLogP4.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2357414
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 23738093
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605024
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 35726106
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519652
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2359770
cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020618
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353424
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate (CID 8625558) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate is CC(=O)CCC(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate?
The InChIKey is UJXZDBAYWUGNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-3-9-17-18(11-13)28-21(23-17)15-5-7-16(8-6-15)22-19(25)12-27-20(26)10-4-14(2)24/h3,5-9,11H,4,10,12H2,1-2H3,(H,22,25).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate has a molecular weight of 396.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate is sourced from PubChem (CID 8625558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).