[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate

C27H26N2O4S — CID 23908196

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C27H26N2O4S/c1-27(2,3)20-12-14-21(15-13-20)32-16-18-8-10-19(11-9-18)25(31)33-17-24(30)29-26-28-22-6-4-5-7-23(22)34-26/h4-15H,16-17H2,1-3H3,(H,28,29,30)
InChIKeyAWHKZICWFNPGRT-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.97
Rot. Bonds7

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate (PubChem CID 23908196) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
PubChem CID23908196
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C27H26N2O4S/c1-27(2,3)20-12-14-21(15-13-20)32-16-18-8-10-19(11-9-18)25(31)33-17-24(30)29-26-28-22-6-4-5-7-23(22)34-26/h4-15H,16-17H2,1-3H3,(H,28,29,30)
InChIKeyAWHKZICWFNPGRT-UHFFFAOYSA-N
XLogP5.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate with MolForge

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 7841024
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2097657
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
[2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 8815818
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264252
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-hydroxybenzoate
CID 2426200
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 23991303
[2-(methylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264093
N-(1,3-benzothiazol-2-yl)-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzamide
CID 35271562
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate (CID 23908196) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate is CC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(=O)Nc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The InChIKey is AWHKZICWFNPGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-27(2,3)20-12-14-21(15-13-20)32-16-18-8-10-19(11-9-18)25(31)33-17-24(30)29-26-28-22-6-4-5-7-23(22)34-26/h4-15H,16-17H2,1-3H3,(H,28,29,30).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate has a molecular weight of 474.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate is sourced from PubChem (CID 23908196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).