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

C17H22N2O4S — CID 55942122

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCCc1nc(COC(=O)[C@H](C)N2C(=O)C3CCCCC3C2=O)cs1
InChIInChI=1S/C17H22N2O4S/c1-3-14-18-11(9-24-14)8-23-17(22)10(2)19-15(20)12-6-4-5-7-13(12)16(19)21/h9-10,12-13H,3-8H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeySRZYEUUGQPSXMG-PKSQDBQZSA-N
MW350.44 g/mol
LogP2.31
Rot. Bonds5

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

(2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55942122) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55942122
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCCc1nc(COC(=O)[C@H](C)N2C(=O)C3CCCCC3C2=O)cs1
InChIInChI=1S/C17H22N2O4S/c1-3-14-18-11(9-24-14)8-23-17(22)10(2)19-15(20)12-6-4-5-7-13(12)16(19)21/h9-10,12-13H,3-8H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeySRZYEUUGQPSXMG-PKSQDBQZSA-N
XLogP2.31
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of (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) is (2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CCc1nc(COC(=O)[C@H](C)N2C(=O)C3CCCCC3C2=O)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is SRZYEUUGQPSXMG-PKSQDBQZSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-14-18-11(9-24-14)8-23-17(22)10(2)19-15(20)12-6-4-5-7-13(12)16(19)21/h9-10,12-13H,3-8H2,1-2H3/t10-,12?,13?/m0/s1.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
(2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 350.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55942122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).