1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate

C19H15N3O3S — CID 2408084

IUPAC1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)OCc1nc2ccccc2s1
InChIInChI=1S/C19H15N3O3S/c23-18(25-11-17-21-14-7-3-4-8-16(14)26-17)10-9-15-19(24)22-13-6-2-1-5-12(13)20-15/h1-8H,9-11H2,(H,22,24)
InChIKeyVJJPHDKWKUSBHQ-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.21
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate

1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate (PubChem CID 2408084) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
PubChem CID2408084
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)OCc1nc2ccccc2s1
InChIInChI=1S/C19H15N3O3S/c23-18(25-11-17-21-14-7-3-4-8-16(14)26-17)10-9-15-19(24)22-13-6-2-1-5-12(13)20-15/h1-8H,9-11H2,(H,22,24)
InChIKeyVJJPHDKWKUSBHQ-UHFFFAOYSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
(4-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 3158558
(2-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 956284
(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 1300937
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 3289230
phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate
CID 1300594
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 40765621
1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
CID 38339297
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate (CID 2408084) is 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate is O=C(CCc1nc2ccccc2[nH]c1=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The InChIKey is VJJPHDKWKUSBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-18(25-11-17-21-14-7-3-4-8-16(14)26-17)10-9-15-19(24)22-13-6-2-1-5-12(13)20-15/h1-8H,9-11H2,(H,22,24).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate has a molecular weight of 365.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate is sourced from PubChem (CID 2408084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).