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

C13H16ClN3O4S — CID 170880881

IUPAC3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c(Cl)nc2sccn12)C(=O)O
InChIInChI=1S/C13H16ClN3O4S/c1-13(2,3)21-12(20)15-7(10(18)19)6-8-9(14)16-11-17(8)4-5-22-11/h4-5,7H,6H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyHEFSVGGLPSMOAG-UHFFFAOYSA-N
MW345.81 g/mol
LogP2.57
Rot. Bonds4

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

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880881) has the molecular formula C13H16ClN3O4S and a molecular weight of 345.81 g/mol. Its IUPAC name is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880881
Molecular FormulaC13H16ClN3O4S
Molecular Weight345.81 g/mol
Exact Mass345.06
IUPAC Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c(Cl)nc2sccn12)C(=O)O
InChIInChI=1S/C13H16ClN3O4S/c1-13(2,3)21-12(20)15-7(10(18)19)6-8-9(14)16-11-17(8)4-5-22-11/h4-5,7H,6H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyHEFSVGGLPSMOAG-UHFFFAOYSA-N
XLogP2.57
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880915
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
3-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881175
3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880622
3-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881616
3-[6-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881184
3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817
(2S)-3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313815
tert-butyl N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]carbamate
CID 107237222
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880881) is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1c(Cl)nc2sccn12)C(=O)O.
What is the InChIKey of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is HEFSVGGLPSMOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4S/c1-13(2,3)21-12(20)15-7(10(18)19)6-8-9(14)16-11-17(8)4-5-22-11/h4-5,7H,6H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 345.81 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).