3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H25N3O5S — CID 170881616

IUPAC3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(-c2nc3scc(C)n3c2CC(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H25N3O5S/c1-12-11-30-19-23-17(13-6-8-14(28-5)9-7-13)16(24(12)19)10-15(18(25)26)22-20(27)29-21(2,3)4/h6-9,11,15H,10H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyOIIYIZBEGUMZGX-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.90
Rot. Bonds6

About 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881616) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881616
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(-c2nc3scc(C)n3c2CC(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H25N3O5S/c1-12-11-30-19-23-17(13-6-8-14(28-5)9-7-13)16(24(12)19)10-15(18(25)26)22-20(27)29-21(2,3)4/h6-9,11,15H,10H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyOIIYIZBEGUMZGX-UHFFFAOYSA-N
XLogP3.90
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-[6-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881184
3-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881175
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
3-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880915
6-(4-methoxyphenyl)-3,5-dimethylimidazo[2,1-b][1,3]thiazole
CID 113225125
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880881
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881616) is 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(-c2nc3scc(C)n3c2CC(NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OIIYIZBEGUMZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-12-11-30-19-23-17(13-6-8-14(28-5)9-7-13)16(24(12)19)10-15(18(25)26)22-20(27)29-21(2,3)4/h6-9,11,15H,10H2,1-5H3,(H,22,27)(H,25,26).
What are the key properties of 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 431.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).