2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C20H22N2O4S — CID 78822432

IUPAC2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCCc1nc2ccccc2s1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H22N2O4S/c1-12(22-18(23)13-6-2-3-7-14(13)19(22)24)20(25)26-11-10-17-21-15-8-4-5-9-16(15)27-17/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3
InChIKeySOSCDBXVNBOVDN-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.95
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 78822432) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID78822432
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCCc1nc2ccccc2s1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H22N2O4S/c1-12(22-18(23)13-6-2-3-7-14(13)19(22)24)20(25)26-11-10-17-21-15-8-4-5-9-16(15)27-17/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3
InChIKeySOSCDBXVNBOVDN-UHFFFAOYSA-N
XLogP2.95
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.95
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

2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324174
1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55365853
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 11938525
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
CID 92806286
naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846939
(4-bromophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324052
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323948
(2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55942122
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847577

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 78822432) is 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CC(C(=O)OCCc1nc2ccccc2s1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is SOSCDBXVNBOVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-12(22-18(23)13-6-2-3-7-14(13)19(22)24)20(25)26-11-10-17-21-15-8-4-5-9-16(15)27-17/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 386.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 78822432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).