[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate

C19H17F2NO6S — CID 166228058

IUPAC[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCOCCN1C(=O)c2ccc(C(=O)O[C@@H](c3ccccc3)C(F)F)cc2S1(=O)=O
InChIInChI=1S/C19H17F2NO6S/c1-27-10-9-22-18(23)14-8-7-13(11-15(14)29(22,25)26)19(24)28-16(17(20)21)12-5-3-2-4-6-12/h2-8,11,16-17H,9-10H2,1H3/t16-/m0/s1
InChIKeyNBNZPBPPHVHETA-INIZCTEOSA-N
MW425.41 g/mol
LogP2.64
Rot. Bonds7

About [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate

[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (PubChem CID 166228058) has the molecular formula C19H17F2NO6S and a molecular weight of 425.41 g/mol. Its IUPAC name is [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
PubChem CID166228058
Molecular FormulaC19H17F2NO6S
Molecular Weight425.41 g/mol
Exact Mass425.07
IUPAC Name[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCOCCN1C(=O)c2ccc(C(=O)O[C@@H](c3ccccc3)C(F)F)cc2S1(=O)=O
InChIInChI=1S/C19H17F2NO6S/c1-27-10-9-22-18(23)14-8-7-13(11-15(14)29(22,25)26)19(24)28-16(17(20)21)12-5-3-2-4-6-12/h2-8,11,16-17H,9-10H2,1H3/t16-/m0/s1
InChIKeyNBNZPBPPHVHETA-INIZCTEOSA-N
XLogP2.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119497667
2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
CID 120580812
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
CID 115578177
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 119655124
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
CID 7985257
6-(3-aminopiperidine-1-carbonyl)-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 119379883
5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 47155920
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 119468267
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (CID 166228058) is [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is COCCN1C(=O)c2ccc(C(=O)O[C@@H](c3ccccc3)C(F)F)cc2S1(=O)=O.
What is the InChIKey of [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The InChIKey is NBNZPBPPHVHETA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F2NO6S/c1-27-10-9-22-18(23)14-8-7-13(11-15(14)29(22,25)26)19(24)28-16(17(20)21)12-5-3-2-4-6-12/h2-8,11,16-17H,9-10H2,1H3/t16-/m0/s1.
What are the key properties of [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 166228058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).