[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate

C23H24N4O4S — CID 27193783

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C23H24N4O4S/c1-16-14-18(17(2)27(16)23-25-11-13-32-23)8-9-22(30)31-15-21(29)26(12-10-20(24)28)19-6-4-3-5-7-19/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,24,28)/b9-8+
InChIKeyOAEDOQAQVROSSQ-CMDGGOBGSA-N
MW452.54 g/mol
LogP3.02
Rot. Bonds9

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 27193783) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
PubChem CID27193783
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C23H24N4O4S/c1-16-14-18(17(2)27(16)23-25-11-13-32-23)8-9-22(30)31-15-21(29)26(12-10-20(24)28)19-6-4-3-5-7-19/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,24,28)/b9-8+
InChIKeyOAEDOQAQVROSSQ-CMDGGOBGSA-N
XLogP3.02
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.02
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-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 26966290
[2-(cyclopentylamino)-2-oxoethyl] 3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 71901556
(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 46659800
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24526575
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605184
[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] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605021
2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9033299
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
CID 24605183
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24526476
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 29380560

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate (CID 27193783) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C/C(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)c(C)n1-c1nccs1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is OAEDOQAQVROSSQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-16-14-18(17(2)27(16)23-25-11-13-32-23)8-9-22(30)31-15-21(29)26(12-10-20(24)28)19-6-4-3-5-7-19/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,24,28)/b9-8+.
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 452.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 27193783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).