1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate

C24H20N2O3S — CID 7214705

IUPAC1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C24H20N2O3S/c27-23(29-16-22-25-19-13-7-8-14-21(19)30-22)15-20(17-9-3-1-4-10-17)26-24(28)18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,26,28)/t20-/m0/s1
InChIKeyWJLCICJRYGDZOG-FQEVSTJZSA-N
MW416.50 g/mol
LogP4.90
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate

1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate (PubChem CID 7214705) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
PubChem CID7214705
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C24H20N2O3S/c27-23(29-16-22-25-19-13-7-8-14-21(19)30-22)15-20(17-9-3-1-4-10-17)26-24(28)18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,26,28)/t20-/m0/s1
InChIKeyWJLCICJRYGDZOG-FQEVSTJZSA-N
XLogP4.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687
N-[(1S)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 8881883
1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 42899546
naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7221887
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
cyanomethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7214927
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214693
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 16503859
imidazo[1,2-a]pyridin-2-ylmethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7151779

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate (CID 7214705) is 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate is O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate?
The InChIKey is WJLCICJRYGDZOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20N2O3S/c27-23(29-16-22-25-19-13-7-8-14-21(19)30-22)15-20(17-9-3-1-4-10-17)26-24(28)18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,26,28)/t20-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate?
1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate has a molecular weight of 416.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 7214705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).