[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate

C17H18N4O5S — CID 32549324

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCc1cc(C(=O)COC(=O)CC[C@H]2NC(=O)NC2=O)c(C)n1-c1nccs1
InChIInChI=1S/C17H18N4O5S/c1-9-7-11(10(2)21(9)17-18-5-6-27-17)13(22)8-26-14(23)4-3-12-15(24)20-16(25)19-12/h5-7,12H,3-4,8H2,1-2H3,(H2,19,20,24,25)/t12-/m1/s1
InChIKeyBCLMIACVZNVYOE-GFCCVEGCSA-N
MW390.42 g/mol
LogP1.26
Rot. Bonds7

About [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 32549324) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate
PubChem CID32549324
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCc1cc(C(=O)COC(=O)CC[C@H]2NC(=O)NC2=O)c(C)n1-c1nccs1
InChIInChI=1S/C17H18N4O5S/c1-9-7-11(10(2)21(9)17-18-5-6-27-17)13(22)8-26-14(23)4-3-12-15(24)20-16(25)19-12/h5-7,12H,3-4,8H2,1-2H3,(H2,19,20,24,25)/t12-/m1/s1
InChIKeyBCLMIACVZNVYOE-GFCCVEGCSA-N
XLogP1.26
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 98310933
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-propylimidazolidine-2,4-dione
CID 24608269
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 29319014
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427716
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590524
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194080
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368436
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146924
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623451

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate (CID 32549324) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate is Cc1cc(C(=O)COC(=O)CC[C@H]2NC(=O)NC2=O)c(C)n1-c1nccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate?
The InChIKey is BCLMIACVZNVYOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-9-7-11(10(2)21(9)17-18-5-6-27-17)13(22)8-26-14(23)4-3-12-15(24)20-16(25)19-12/h5-7,12H,3-4,8H2,1-2H3,(H2,19,20,24,25)/t12-/m1/s1.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 390.42 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 32549324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).