[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C21H15N3O5S — CID 126229726

IUPAC[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1cnc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)s1
InChIInChI=1S/C21H15N3O5S/c1-12-10-22-21(30-12)23-17(25)11-29-20(28)13-5-4-6-14(9-13)24-18(26)15-7-2-3-8-16(15)19(24)27/h2-10H,11H2,1H3,(H,22,23,25)
InChIKeyIHDWHHWVACTFCL-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.05
Rot. Bonds5

About [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126229726) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID126229726
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1cnc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)s1
InChIInChI=1S/C21H15N3O5S/c1-12-10-22-21(30-12)23-17(25)11-29-20(28)13-5-4-6-14(9-13)24-18(26)15-7-2-3-8-16(15)19(24)27/h2-10H,11H2,1H3,(H,22,23,25)
InChIKeyIHDWHHWVACTFCL-UHFFFAOYSA-N
XLogP3.05
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42964807
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 27028334
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 4530205
[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126230311
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
CID 3558595
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
2-(3-acetylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 2673036
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 4802391

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 126229726) is [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is Cc1cnc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)s1.
What is the InChIKey of [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is IHDWHHWVACTFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-12-10-22-21(30-12)23-17(25)11-29-20(28)13-5-4-6-14(9-13)24-18(26)15-7-2-3-8-16(15)19(24)27/h2-10H,11H2,1H3,(H,22,23,25).
What are the key properties of [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 421.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126229726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).