4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid

C16H12N2O5S — CID 20500975

IUPAC4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid
SMILESCOc1ccc(-c2nc3sccn3c2C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C16H12N2O5S/c1-23-10-4-2-9(3-5-10)13-14(11(19)8-12(20)15(21)22)18-6-7-24-16(18)17-13/h2-7H,8H2,1H3,(H,21,22)
InChIKeyBZFWHYPVBCESLZ-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.30
Rot. Bonds6

About 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid

4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid (PubChem CID 20500975) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid
PubChem CID20500975
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid
SMILESCOc1ccc(-c2nc3sccn3c2C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C16H12N2O5S/c1-23-10-4-2-9(3-5-10)13-14(11(19)8-12(20)15(21)22)18-6-7-24-16(18)17-13/h2-7H,8H2,1H3,(H,21,22)
InChIKeyBZFWHYPVBCESLZ-UHFFFAOYSA-N
XLogP2.30
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-methoxyphenyl)-5-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole;oxalic acid
CID 45156225
ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 10802132
8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 11592429
6-phenyl-N-phenylmethoxyimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 155280683
6-phenyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 142505368
3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70896459
(E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 51353296
5-(6-methoxynaphthalen-2-yl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1,2-oxazole
CID 54612747
benzyl N-[2-[[6-(3,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]amino]ethyl]carbamate
CID 155560371
6-(2,4-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 24822923
(1R)-1-(4-methoxyphenyl)-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 81367471
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methoxybenzamide
CID 3658662

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid (CID 20500975) is 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid is COc1ccc(-c2nc3sccn3c2C(=O)CC(=O)C(=O)O)cc1.
What is the InChIKey of 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid?
The InChIKey is BZFWHYPVBCESLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-23-10-4-2-9(3-5-10)13-14(11(19)8-12(20)15(21)22)18-6-7-24-16(18)17-13/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid?
4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid has a molecular weight of 344.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 20500975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).