[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate

C23H25N3O3S — CID 2487938

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)Cc2sc(N)nc2-c2ccc(C)cc2)c1C
InChIInChI=1S/C23H25N3O3S/c1-5-10-26-15(3)11-18(16(26)4)19(27)13-29-21(28)12-20-22(25-23(24)30-20)17-8-6-14(2)7-9-17/h5-9,11H,1,10,12-13H2,2-4H3,(H2,24,25)
InChIKeyWFNBFOFUCIOYOI-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.27
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate (PubChem CID 2487938) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
PubChem CID2487938
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)Cc2sc(N)nc2-c2ccc(C)cc2)c1C
InChIInChI=1S/C23H25N3O3S/c1-5-10-26-15(3)11-18(16(26)4)19(27)13-29-21(28)12-20-22(25-23(24)30-20)17-8-6-14(2)7-9-17/h5-9,11H,1,10,12-13H2,2-4H3,(H2,24,25)
InChIKeyWFNBFOFUCIOYOI-UHFFFAOYSA-N
XLogP4.27
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate (CID 2487938) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate is C=CCn1c(C)cc(C(=O)COC(=O)Cc2sc(N)nc2-c2ccc(C)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The InChIKey is WFNBFOFUCIOYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-10-26-15(3)11-18(16(26)4)19(27)13-29-21(28)12-20-22(25-23(24)30-20)17-8-6-14(2)7-9-17/h5-9,11H,1,10,12-13H2,2-4H3,(H2,24,25).
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate has a molecular weight of 423.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 2487938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).