[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate

C23H18N2O3S — CID 2527908

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H18N2O3S/c1-15(28-23(27)17-11-12-20-21(13-17)29-14-24-20)22(26)25-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-15H,1H3,(H,25,26)/t15-/m0/s1
InChIKeyGQYWINHHOYHDQS-HNNXBMFYSA-N
MW402.48 g/mol
LogP5.15
Rot. Bonds5

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2527908) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID2527908
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H18N2O3S/c1-15(28-23(27)17-11-12-20-21(13-17)29-14-24-20)22(26)25-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-15H,1H3,(H,25,26)/t15-/m0/s1
InChIKeyGQYWINHHOYHDQS-HNNXBMFYSA-N
XLogP5.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538
[(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-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46811447
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161767

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 2527908) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate is C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is GQYWINHHOYHDQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-15(28-23(27)17-11-12-20-21(13-17)29-14-24-20)22(26)25-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-15H,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2527908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).