[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C16H14N2O3S — CID 2086298

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C16H14N2O3S/c19-13(11-5-3-9-17-11)10-21-16(20)8-7-15-18-12-4-1-2-6-14(12)22-15/h1-6,9,17H,7-8,10H2
InChIKeyYIBJWUBXGCFJRJ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.98
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2086298) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2086298
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C16H14N2O3S/c19-13(11-5-3-9-17-11)10-21-16(20)8-7-15-18-12-4-1-2-6-14(12)22-15/h1-6,9,17H,7-8,10H2
InChIKeyYIBJWUBXGCFJRJ-UHFFFAOYSA-N
XLogP2.98
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2438132
[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847035
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360405
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3445289
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8743524

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2086298) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is YIBJWUBXGCFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-13(11-5-3-9-17-11)10-21-16(20)8-7-15-18-12-4-1-2-6-14(12)22-15/h1-6,9,17H,7-8,10H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 314.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2086298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).