[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C23H19FN2O3S2 — CID 46613933

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C23H19FN2O3S2/c24-16-9-7-15(8-10-16)23(19-6-3-13-30-19)26-20(27)14-29-22(28)12-11-21-25-17-4-1-2-5-18(17)31-21/h1-10,13,23H,11-12,14H2,(H,26,27)
InChIKeyYSILCQJWIGGYBD-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.88
Rot. Bonds8

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 46613933) has the molecular formula C23H19FN2O3S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID46613933
Molecular FormulaC23H19FN2O3S2
Molecular Weight454.55 g/mol
Exact Mass454.08
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C23H19FN2O3S2/c24-16-9-7-15(8-10-16)23(19-6-3-13-30-19)26-20(27)14-29-22(28)12-11-21-25-17-4-1-2-5-18(17)31-21/h1-10,13,23H,11-12,14H2,(H,26,27)
InChIKeyYSILCQJWIGGYBD-UHFFFAOYSA-N
XLogP4.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate 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

[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 9006598
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695183
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846923
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847041
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-thiophen-3-ylpropanoate
CID 8631099
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3445289
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 46609045

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 46613933) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2s1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is YSILCQJWIGGYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S2/c24-16-9-7-15(8-10-16)23(19-6-3-13-30-19)26-20(27)14-29-22(28)12-11-21-25-17-4-1-2-5-18(17)31-21/h1-10,13,23H,11-12,14H2,(H,26,27).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 454.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 46613933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).