[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C18H16N2O4S — CID 2633854

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H16N2O4S/c1-11(17(21)20-13-5-3-4-6-15(13)23-2)24-18(22)12-7-8-14-16(9-12)25-10-19-14/h3-11H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyXLUZSPHZOHOJAB-NSHDSACASA-N
MW356.40 g/mol
LogP3.49
Rot. Bonds5

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2633854) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID2633854
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H16N2O4S/c1-11(17(21)20-13-5-3-4-6-15(13)23-2)24-18(22)12-7-8-14-16(9-12)25-10-19-14/h3-11H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyXLUZSPHZOHOJAB-NSHDSACASA-N
XLogP3.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2527908
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483574
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 26004569
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7478119
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276535
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065132
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860096

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 2633854) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2ncsc2c1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is XLUZSPHZOHOJAB-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11(17(21)20-13-5-3-4-6-15(13)23-2)24-18(22)12-7-8-14-16(9-12)25-10-19-14/h3-11H,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2633854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).