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

C20H18N2O3S — CID 7860969

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C20H18N2O3S/c1-14-12-17(15(2)22(14)20-21-10-11-26-20)18(23)13-25-19(24)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b9-8+
InChIKeyDFWBNQHOFWDAMJ-CMDGGOBGSA-N
MW366.44 g/mol
LogP3.99
Rot. Bonds6

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

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7860969) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7860969
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C20H18N2O3S/c1-14-12-17(15(2)22(14)20-21-10-11-26-20)18(23)13-25-19(24)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b9-8+
InChIKeyDFWBNQHOFWDAMJ-CMDGGOBGSA-N
XLogP3.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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)-3-phenylprop-2-enoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7860969) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-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)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate is Cc1cc(C(=O)COC(=O)/C=C/c2ccccc2)c(C)n1-c1nccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is DFWBNQHOFWDAMJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-14-12-17(15(2)22(14)20-21-10-11-26-20)18(23)13-25-19(24)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b9-8+.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 366.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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)-3-phenylprop-2-enoate is sourced from PubChem (CID 7860969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).