ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate

C22H24N4O5S — CID 92869915

IUPACethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1cc(OC)c2nc(NC(C)=O)sc2c1)c1ccccc1
InChIInChI=1S/C22H24N4O5S/c1-4-31-19(28)12-16(14-8-6-5-7-9-14)25-21(29)24-15-10-17(30-3)20-18(11-15)32-22(26-20)23-13(2)27/h5-11,16H,4,12H2,1-3H3,(H,23,26,27)(H2,24,25,29)/t16-/m0/s1
InChIKeyWGHMZPSBDBURKZ-INIZCTEOSA-N
MW456.52 g/mol
LogP4.08
Rot. Bonds8

About ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate

ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate (PubChem CID 92869915) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate
PubChem CID92869915
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Nameethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1cc(OC)c2nc(NC(C)=O)sc2c1)c1ccccc1
InChIInChI=1S/C22H24N4O5S/c1-4-31-19(28)12-16(14-8-6-5-7-9-14)25-21(29)24-15-10-17(30-3)20-18(11-15)32-22(26-20)23-13(2)27/h5-11,16H,4,12H2,1-3H3,(H,23,26,27)(H2,24,25,29)/t16-/m0/s1
InChIKeyWGHMZPSBDBURKZ-INIZCTEOSA-N
XLogP4.08
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-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

ethyl 2-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]acetate
CID 46326034
N-[4-methoxy-6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46326019
N-[4-methoxy-6-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46326028
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325998
ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate
CID 46326065
N-[6-[(2,4-dimethylphenyl)carbamoylamino]-4-methoxy-1,3-benzothiazol-2-yl]acetamide
CID 46326031
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
N-[6-(benzylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326077
N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325992
N-[6-[(3-fluoro-4-methylphenyl)carbamoylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326080
N-(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)-2-methoxybenzamide
CID 46291080

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate (CID 92869915) is ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)Nc1cc(OC)c2nc(NC(C)=O)sc2c1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is WGHMZPSBDBURKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-31-19(28)12-16(14-8-6-5-7-9-14)25-21(29)24-15-10-17(30-3)20-18(11-15)32-22(26-20)23-13(2)27/h5-11,16H,4,12H2,1-3H3,(H,23,26,27)(H2,24,25,29)/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate?
ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 456.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 92869915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).