2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate

C19H19NO5S — CID 7265821

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C19H19NO5S/c1-14(15-7-3-2-4-8-15)13-18(21)25-12-11-20-19(22)16-9-5-6-10-17(16)26(20,23)24/h2-10,14H,11-13H2,1H3/t14-/m0/s1
InChIKeyBEVDAFZXYVQSSB-AWEZNQCLSA-N
MW373.43 g/mol
LogP2.57
Rot. Bonds6

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate (PubChem CID 7265821) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
PubChem CID7265821
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C19H19NO5S/c1-14(15-7-3-2-4-8-15)13-18(21)25-12-11-20-19(22)16-9-5-6-10-17(16)26(20,23)24/h2-10,14H,11-13H2,1H3/t14-/m0/s1
InChIKeyBEVDAFZXYVQSSB-AWEZNQCLSA-N
XLogP2.57
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
CID 8909001
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 8662263
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124824276
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate (CID 7265821) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate is C[C@@H](CC(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate?
The InChIKey is BEVDAFZXYVQSSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-14(15-7-3-2-4-8-15)13-18(21)25-12-11-20-19(22)16-9-5-6-10-17(16)26(20,23)24/h2-10,14H,11-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate has a molecular weight of 373.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate is sourced from PubChem (CID 7265821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).