[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C19H20N2O3S — CID 2084695

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1C
InChIInChI=1S/C19H20N2O3S/c1-12-10-14(13(2)21(12)3)16(22)11-24-19(23)9-8-18-20-15-6-4-5-7-17(15)25-18/h4-7,10H,8-9,11H2,1-3H3
InChIKeyHRHUKLSCXXGYJL-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.61
Rot. Bonds6

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2084695) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2084695
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1C
InChIInChI=1S/C19H20N2O3S/c1-12-10-14(13(2)21(12)3)16(22)11-24-19(23)9-8-18-20-15-6-4-5-7-17(15)25-18/h4-7,10H,8-9,11H2,1-3H3
InChIKeyHRHUKLSCXXGYJL-UHFFFAOYSA-N
XLogP3.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2084695) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is HRHUKLSCXXGYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12-10-14(13(2)21(12)3)16(22)11-24-19(23)9-8-18-20-15-6-4-5-7-17(15)25-18/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 356.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2084695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).