ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H19N3O5S — CID 4826437

IUPACethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1C
InChIInChI=1S/C17H19N3O5S/c1-3-25-16(24)13-9(2)18-17(26-13)19-12(21)8-20-14(22)10-6-4-5-7-11(10)15(20)23/h4-5,10-11H,3,6-8H2,1-2H3,(H,18,19,21)
InChIKeyJOGOEAAKBKUSNF-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.52
Rot. Bonds5

About ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4826437) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4826437
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Nameethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1C
InChIInChI=1S/C17H19N3O5S/c1-3-25-16(24)13-9(2)18-17(26-13)19-12(21)8-20-14(22)10-6-4-5-7-11(10)15(20)23/h4-5,10-11H,3,6-8H2,1-2H3,(H,18,19,21)
InChIKeyJOGOEAAKBKUSNF-UHFFFAOYSA-N
XLogP1.52
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4826437) is ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1C.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JOGOEAAKBKUSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-3-25-16(24)13-9(2)18-17(26-13)19-12(21)8-20-14(22)10-6-4-5-7-11(10)15(20)23/h4-5,10-11H,3,6-8H2,1-2H3,(H,18,19,21).
What are the key properties of ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4826437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).