2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid

C16H15N3O5S — CID 3564336

IUPAC2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
SMILESCCOc1c(-c2cn3cc(CC(=O)O)sc3n2)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5S/c1-3-24-15-11(4-9(2)5-13(15)19(22)23)12-8-18-7-10(6-14(20)21)25-16(18)17-12/h4-5,7-8H,3,6H2,1-2H3,(H,20,21)
InChIKeyCKXUMJUJGWICQV-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.31
Rot. Bonds6

About 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid

2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid (PubChem CID 3564336) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
PubChem CID3564336
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
SMILESCCOc1c(-c2cn3cc(CC(=O)O)sc3n2)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5S/c1-3-24-15-11(4-9(2)5-13(15)19(22)23)12-8-18-7-10(6-14(20)21)25-16(18)17-12/h4-5,7-8H,3,6H2,1-2H3,(H,20,21)
InChIKeyCKXUMJUJGWICQV-UHFFFAOYSA-N
XLogP3.31
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.31
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-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3652230
2-[6-(4-ethoxy-2-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 4017525
2-[6-(2,5-dimethoxy-4-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3357436
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558718
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 3945437
2-[6-(2,5-difluorophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3316115
2-[6-(2-phenylmethoxyphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 4022162
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
2-[6-(4-chloro-3-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3296332
2-[6-(3-butan-2-yl-4-phenylmethoxyphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3977292
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
CID 3933377

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The IUPAC name of 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid (CID 3564336) is 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid is CCOc1c(-c2cn3cc(CC(=O)O)sc3n2)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The InChIKey is CKXUMJUJGWICQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-3-24-15-11(4-9(2)5-13(15)19(22)23)12-8-18-7-10(6-14(20)21)25-16(18)17-12/h4-5,7-8H,3,6H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid has a molecular weight of 361.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid is sourced from PubChem (CID 3564336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).