[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate

C24H20N2O3S — CID 7874389

IUPAC[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H20N2O3S/c1-16(29-24(28)18-7-3-2-4-8-18)23(27)25-19-13-11-17(12-14-19)15-22-26-20-9-5-6-10-21(20)30-22/h2-14,16H,15H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyFNFJTXYGJOSWQW-MRXNPFEDSA-N
MW416.50 g/mol
LogP5.07
Rot. Bonds6

About [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate

[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate (PubChem CID 7874389) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
PubChem CID7874389
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H20N2O3S/c1-16(29-24(28)18-7-3-2-4-8-18)23(27)25-19-13-11-17(12-14-19)15-22-26-20-9-5-6-10-21(20)30-22/h2-14,16H,15H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyFNFJTXYGJOSWQW-MRXNPFEDSA-N
XLogP5.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 4804277
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814627
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419641
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 54859187
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate?
The IUPAC name of [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate (CID 7874389) is [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate is C[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate?
The InChIKey is FNFJTXYGJOSWQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-16(29-24(28)18-7-3-2-4-8-18)23(27)25-19-13-11-17(12-14-19)15-22-26-20-9-5-6-10-21(20)30-22/h2-14,16H,15H2,1H3,(H,25,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate?
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate has a molecular weight of 416.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 7874389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).