[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C24H21N3O4S2 — CID 35726106

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)CNC(=O)c4ccc(C)s4)cc3)sc2c1
InChIInChI=1S/C24H21N3O4S2/c1-14-3-9-18-20(11-14)33-24(27-18)16-5-7-17(8-6-16)26-21(28)13-31-22(29)12-25-23(30)19-10-4-15(2)32-19/h3-11H,12-13H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyOTRRANOAPWSYNL-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.55
Rot. Bonds7

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 35726106) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID35726106
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)CNC(=O)c4ccc(C)s4)cc3)sc2c1
InChIInChI=1S/C24H21N3O4S2/c1-14-3-9-18-20(11-14)33-24(27-18)16-5-7-17(8-6-16)26-21(28)13-31-22(29)12-25-23(30)19-10-4-15(2)32-19/h3-11H,12-13H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyOTRRANOAPWSYNL-UHFFFAOYSA-N
XLogP4.55
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 8625558
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 23738093
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] 2,4-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-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605024
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584027

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 35726106) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)CNC(=O)c4ccc(C)s4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is OTRRANOAPWSYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-14-3-9-18-20(11-14)33-24(27-18)16-5-7-17(8-6-16)26-21(28)13-31-22(29)12-25-23(30)19-10-4-15(2)32-19/h3-11H,12-13H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 479.58 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 35726106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).