[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C20H17N3O3S — CID 135720328

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H17N3O3S/c1-12(19-22-14-7-3-2-6-13(14)20(25)23-19)26-18(24)11-10-17-21-15-8-4-5-9-16(15)27-17/h2-9,12H,10-11H2,1H3,(H,22,23,25)/t12-/m1/s1
InChIKeyNITDTQCJLUFVRE-GFCCVEGCSA-N
MW379.44 g/mol
LogP3.77
Rot. Bonds5

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 135720328) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID135720328
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H17N3O3S/c1-12(19-22-14-7-3-2-6-13(14)20(25)23-19)26-18(24)11-10-17-21-15-8-4-5-9-16(15)27-17/h2-9,12H,10-11H2,1H3,(H,22,23,25)/t12-/m1/s1
InChIKeyNITDTQCJLUFVRE-GFCCVEGCSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate with MolForge

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Related Compounds

1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methoxyphenyl)propanoate
CID 135803855
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 135780436
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-acetamidopropanoate
CID 135816941
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
CID 135895426

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 135720328) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is C[C@@H](OC(=O)CCc1nc2ccccc2s1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is NITDTQCJLUFVRE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12(19-22-14-7-3-2-6-13(14)20(25)23-19)26-18(24)11-10-17-21-15-8-4-5-9-16(15)27-17/h2-9,12H,10-11H2,1H3,(H,22,23,25)/t12-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 379.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 135720328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).