[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C19H14N2O4S — CID 7120970

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C19H14N2O4S/c1-11(17-20-14-8-4-5-9-15(14)26-17)25-16(22)10-21-18(23)12-6-2-3-7-13(12)19(21)24/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyMHKGDDZWUNBBOJ-NSHDSACASA-N
MW366.40 g/mol
LogP3.20
Rot. Bonds4

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7120970) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID7120970
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C19H14N2O4S/c1-11(17-20-14-8-4-5-9-15(14)26-17)25-16(22)10-21-18(23)12-6-2-3-7-13(12)19(21)24/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyMHKGDDZWUNBBOJ-NSHDSACASA-N
XLogP3.20
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(4-fluorophenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763359
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
CID 7120966
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 16562154
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 9437293
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 9418213
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
CID 51939139
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408417
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951318
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 7120970) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2s1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is MHKGDDZWUNBBOJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-11(17-20-14-8-4-5-9-15(14)26-17)25-16(22)10-21-18(23)12-6-2-3-7-13(12)19(21)24/h2-9,11H,10H2,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 366.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7120970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).