[2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C20H14N2O3S — CID 2597103

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc2ccccc2c1
InChIInChI=1S/C20H14N2O3S/c23-19(22-16-7-5-13-3-1-2-4-14(13)9-16)11-25-20(24)15-6-8-17-18(10-15)26-12-21-17/h1-10,12H,11H2,(H,22,23)
InChIKeyFWSPKFVAVMENOR-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.24
Rot. Bonds4

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2597103) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2597103
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc2ccccc2c1
InChIInChI=1S/C20H14N2O3S/c23-19(22-16-7-5-13-3-1-2-4-14(13)9-16)11-25-20(24)15-6-8-17-18(10-15)26-12-21-17/h1-10,12H,11H2,(H,22,23)
InChIKeyFWSPKFVAVMENOR-UHFFFAOYSA-N
XLogP4.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597009
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597030
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2092993
[2-(Benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107643
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2361418
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2385257
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596498
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596575

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2597103) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc2ccccc2c1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is FWSPKFVAVMENOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c23-19(22-16-7-5-13-3-1-2-4-14(13)9-16)11-25-20(24)15-6-8-17-18(10-15)26-12-21-17/h1-10,12H,11H2,(H,22,23).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).