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

C16H11BrN2O3S — CID 2090828

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Br
InChIInChI=1S/C16H11BrN2O3S/c17-11-3-1-2-4-12(11)19-15(20)8-22-16(21)10-5-6-13-14(7-10)23-9-18-13/h1-7,9H,8H2,(H,19,20)
InChIKeyPLSNQIPNZAOEKX-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.85
Rot. Bonds4

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

[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2090828) has the molecular formula C16H11BrN2O3S and a molecular weight of 391.25 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2090828
Molecular FormulaC16H11BrN2O3S
Molecular Weight391.25 g/mol
Exact Mass389.97
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Br
InChIInChI=1S/C16H11BrN2O3S/c17-11-3-1-2-4-12(11)19-15(20)8-22-16(21)10-5-6-13-14(7-10)23-9-18-13/h1-7,9H,8H2,(H,19,20)
InChIKeyPLSNQIPNZAOEKX-UHFFFAOYSA-N
XLogP3.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate with MolForge

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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-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365417
[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-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
[2-(Naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597103
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 4007152

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2090828) is [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is PLSNQIPNZAOEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3S/c17-11-3-1-2-4-12(11)19-15(20)8-22-16(21)10-5-6-13-14(7-10)23-9-18-13/h1-7,9H,8H2,(H,19,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 391.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2090828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).