[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate

C22H18N2O4S — CID 7743912

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2nc3ccccc3s2)o1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H18N2O4S/c1-14(20(25)23-13-15-7-3-2-4-8-15)27-22(26)18-12-11-17(28-18)21-24-16-9-5-6-10-19(16)29-21/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyHHEXHIHGGVVTKR-AWEZNQCLSA-N
MW406.46 g/mol
LogP4.42
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate (PubChem CID 7743912) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
PubChem CID7743912
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2nc3ccccc3s2)o1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H18N2O4S/c1-14(20(25)23-13-15-7-3-2-4-8-15)27-22(26)18-12-11-17(28-18)21-24-16-9-5-6-10-19(16)29-21/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyHHEXHIHGGVVTKR-AWEZNQCLSA-N
XLogP4.42
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 8988220
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate
CID 87017906
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
5-(1,3-benzothiazol-2-yl)-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93255813
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743896
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
5-(1,3-benzothiazol-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
CID 134035305
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 154874473
5-(1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)furan-2-carboxamide
CID 55329409

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate (CID 7743912) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate is C[C@H](OC(=O)c1ccc(-c2nc3ccccc3s2)o1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The InChIKey is HHEXHIHGGVVTKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-14(20(25)23-13-15-7-3-2-4-8-15)27-22(26)18-12-11-17(28-18)21-24-16-9-5-6-10-19(16)29-21/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate is sourced from PubChem (CID 7743912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).