[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

C23H15ClN2O4S — CID 23791370

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H15ClN2O4S/c24-15-11-9-14(10-12-15)21(28)16-5-1-2-6-17(16)22(29)30-13-20(27)26-23-25-18-7-3-4-8-19(18)31-23/h1-12H,13H2,(H,25,26,27)
InChIKeyJWELJOZZOWQTCY-UHFFFAOYSA-N
MW450.90 g/mol
LogP4.98
Rot. Bonds6

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 23791370) has the molecular formula C23H15ClN2O4S and a molecular weight of 450.90 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
PubChem CID23791370
Molecular FormulaC23H15ClN2O4S
Molecular Weight450.90 g/mol
Exact Mass450.04
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H15ClN2O4S/c24-15-11-9-14(10-12-15)21(28)16-5-1-2-6-17(16)22(29)30-13-20(27)26-23-25-18-7-3-4-8-19(18)31-23/h1-12H,13H2,(H,25,26,27)
InChIKeyJWELJOZZOWQTCY-UHFFFAOYSA-N
XLogP4.98
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23740962
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23987147
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2335269
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630625
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2480768
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 41161348
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630638
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 23991303
2-(4-chlorobenzoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3249523
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23793601

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (CID 23791370) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is JWELJOZZOWQTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O4S/c24-15-11-9-14(10-12-15)21(28)16-5-1-2-6-17(16)22(29)30-13-20(27)26-23-25-18-7-3-4-8-19(18)31-23/h1-12H,13H2,(H,25,26,27).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 450.90 g/mol, XLogP of 4.98, 6 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] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 23791370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).