2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid

C15H13N3O5S — CID 3652230

IUPAC2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
SMILESCCOc1ccc(-c2cn3cc(CC(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5S/c1-2-23-13-4-3-9(5-12(13)18(21)22)11-8-17-7-10(6-14(19)20)24-15(17)16-11/h3-5,7-8H,2,6H2,1H3,(H,19,20)
InChIKeyHLLHTJQMIWDFDL-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.00
Rot. Bonds6

About 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid

2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid (PubChem CID 3652230) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
PubChem CID3652230
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
SMILESCCOc1ccc(-c2cn3cc(CC(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5S/c1-2-23-13-4-3-9(5-12(13)18(21)22)11-8-17-7-10(6-14(19)20)24-15(17)16-11/h3-5,7-8H,2,6H2,1H3,(H,19,20)
InChIKeyHLLHTJQMIWDFDL-UHFFFAOYSA-N
XLogP3.00
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2-ethoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 4275148
2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3564336
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
CID 4036294
2-[6-(3-butan-2-yl-4-phenylmethoxyphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3977292
2-(4-ethoxy-3-nitrophenyl)-8-methylimidazo[1,2-a]pyridine
CID 1204461
2-[6-(4-chloro-3-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3296332
2-(3-nitro-4-propoxyphenyl)imidazo[1,2-a]pyridine
CID 3098373
[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558716
2-[6-(2-phenylmethoxyphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 4022162
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551
4-(4-ethoxy-3-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567435

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The IUPAC name of 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid (CID 3652230) is 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid is CCOc1ccc(-c2cn3cc(CC(=O)O)sc3n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The InChIKey is HLLHTJQMIWDFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-2-23-13-4-3-9(5-12(13)18(21)22)11-8-17-7-10(6-14(19)20)24-15(17)16-11/h3-5,7-8H,2,6H2,1H3,(H,19,20).
What are the key properties of 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid has a molecular weight of 347.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid is sourced from PubChem (CID 3652230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).