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

C15H15N3O5S — CID 98286192

IUPACmethyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1
InChIInChI=1S/C15H15N3O5S/c1-23-14(22)10-6-16-15(24-10)17-11(19)7-18-12(20)8-4-2-3-5-9(8)13(18)21/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17,19)/t8-,9-/m0/s1
InChIKeyCXFKKRATAGHIMY-IUCAKERBSA-N
MW349.37 g/mol
LogP0.82
Rot. Bonds4

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

methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 98286192) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID98286192
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Namemethyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1
InChIInChI=1S/C15H15N3O5S/c1-23-14(22)10-6-16-15(24-10)17-11(19)7-18-12(20)8-4-2-3-5-9(8)13(18)21/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17,19)/t8-,9-/m0/s1
InChIKeyCXFKKRATAGHIMY-IUCAKERBSA-N
XLogP0.82
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.82
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4012278
methyl 2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18121923
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 98443491
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2092148
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566717
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2119714
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17469606
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2119716
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 51513965
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 98384975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 98286192) is methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1.
What is the InChIKey of methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is CXFKKRATAGHIMY-IUCAKERBSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-23-14(22)10-6-16-15(24-10)17-11(19)7-18-12(20)8-4-2-3-5-9(8)13(18)21/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17,19)/t8-,9-/m0/s1.
What are the key properties of methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 349.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98286192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).