ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate

C17H15N3O5S — CID 51146422

IUPACethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H15N3O5S/c1-3-25-16(24)12-8-26-17(18-12)19-13(21)9(2)20-14(22)10-6-4-5-7-11(10)15(20)23/h4-9H,3H2,1-2H3,(H,18,19,21)
InChIKeyCNQAQDGSNSXQQE-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate (PubChem CID 51146422) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
PubChem CID51146422
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Nameethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H15N3O5S/c1-3-25-16(24)12-8-26-17(18-12)19-13(21)9(2)20-14(22)10-6-4-5-7-11(10)15(20)23/h4-9H,3H2,1-2H3,(H,18,19,21)
InChIKeyCNQAQDGSNSXQQE-UHFFFAOYSA-N
XLogP1.94
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.94
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

ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 3659980
ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180864
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 46797593
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605544
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 3688283
2-(1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 51149975
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46600943
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 19228287
2-(1,3-dioxoisoindol-2-yl)-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide
CID 108763094
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904818
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 47006872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate (CID 51146422) is ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is CNQAQDGSNSXQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-3-25-16(24)12-8-26-17(18-12)19-13(21)9(2)20-14(22)10-6-4-5-7-11(10)15(20)23/h4-9H,3H2,1-2H3,(H,18,19,21).
What are the key properties of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 1.94, 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-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 51146422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).