[(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate

C22H18N2O3S — CID 94871439

IUPAC[(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate
SMILESCCC(=O)[C@H](C)OC(=O)c1cc(-c2nc3ccccc3s2)nc2ccccc12
InChIInChI=1S/C22H18N2O3S/c1-3-19(25)13(2)27-22(26)15-12-18(23-16-9-5-4-8-14(15)16)21-24-17-10-6-7-11-20(17)28-21/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyHOWLABRYSKHRGW-ZDUSSCGKSA-N
MW390.46 g/mol
LogP5.04
Rot. Bonds5

About [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate

[(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate (PubChem CID 94871439) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate
PubChem CID94871439
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name[(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate
SMILESCCC(=O)[C@H](C)OC(=O)c1cc(-c2nc3ccccc3s2)nc2ccccc12
InChIInChI=1S/C22H18N2O3S/c1-3-19(25)13(2)27-22(26)15-12-18(23-16-9-5-4-8-14(15)16)21-24-17-10-6-7-11-20(17)28-21/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyHOWLABRYSKHRGW-ZDUSSCGKSA-N
XLogP5.04
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate with MolForge

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Related Compounds

3-oxopentan-2-yl 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate
CID 71888006
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135788920
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766643
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
(1-oxo-1-phenylpropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 5182622
(1-methoxy-1-oxopropan-2-yl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 42915242
(1-amino-1-oxopropan-2-yl) 2-propan-2-ylquinoline-4-carboxylate
CID 42886576
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2S)-1-amino-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395384
(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 16568800
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2425108

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate?
The IUPAC name of [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate (CID 94871439) is [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate is CCC(=O)[C@H](C)OC(=O)c1cc(-c2nc3ccccc3s2)nc2ccccc12.
What is the InChIKey of [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate?
The InChIKey is HOWLABRYSKHRGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-3-19(25)13(2)27-22(26)15-12-18(23-16-9-5-4-8-14(15)16)21-24-17-10-6-7-11-20(17)28-21/h4-13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate?
[(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxopentan-2-yl] 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 94871439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).