[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

C22H21N3O4S — CID 29380560

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C22H21N3O4S/c1-14-11-18(15(2)25(14)22-23-9-10-30-22)20(27)13-29-21(28)19(24-16(3)26)12-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,26)/b19-12+
InChIKeyGWTQDOWWJNFBSO-XDHOZWIPSA-N
MW423.49 g/mol
LogP3.45
Rot. Bonds7

About [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 29380560) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
PubChem CID29380560
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C22H21N3O4S/c1-14-11-18(15(2)25(14)22-23-9-10-30-22)20(27)13-29-21(28)19(24-16(3)26)12-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,26)/b19-12+
InChIKeyGWTQDOWWJNFBSO-XDHOZWIPSA-N
XLogP3.45
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2413421
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605021
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284730
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7563121
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806748
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605184
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
CID 24605183
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953346
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate
CID 42962689
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide
CID 60548273
[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] 1-benzofuran-2-carboxylate
CID 7194080

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (CID 29380560) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is GWTQDOWWJNFBSO-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-11-18(15(2)25(14)22-23-9-10-30-22)20(27)13-29-21(28)19(24-16(3)26)12-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,26)/b19-12+.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 423.49 g/mol, XLogP of 3.45, 7 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-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 29380560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).