2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid

C20H24N2O3S — CID 67640573

IUPAC2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2cn3cc(C(=O)O)nc3s2)cc1
InChIInChI=1S/C20H24N2O3S/c1-2-3-4-5-6-7-12-25-16-10-8-15(9-11-16)18-14-22-13-17(19(23)24)21-20(22)26-18/h8-11,13-14H,2-7,12H2,1H3,(H,23,24)
InChIKeyPLXOHJICYCKJNW-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.50
Rot. Bonds10

About 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid

2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid (PubChem CID 67640573) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid
PubChem CID67640573
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2cn3cc(C(=O)O)nc3s2)cc1
InChIInChI=1S/C20H24N2O3S/c1-2-3-4-5-6-7-12-25-16-10-8-15(9-11-16)18-14-22-13-17(19(23)24)21-20(22)26-18/h8-11,13-14H,2-7,12H2,1H3,(H,23,24)
InChIKeyPLXOHJICYCKJNW-UHFFFAOYSA-N
XLogP5.50
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-heptoxyphenyl)-6-octylimidazo[2,1-b][1,3]thiazole
CID 70110562
2-(4-heptoxyphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole
CID 70111731
[(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 139762319
2-heptyl-6-(4-nonoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 70111058
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
2-(4-methoxyphenyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134796452
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134799938
6-nonyl-2-(4-nonylphenyl)imidazo[2,1-b][1,3]thiazole
CID 70108159
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
ethane;4-octoxybenzoic acid
CID 144740890
4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
CID 71566806

Frequently Asked Questions

What is the IUPAC name of 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid?
The IUPAC name of 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid (CID 67640573) is 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid?
The canonical SMILES for 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid is CCCCCCCCOc1ccc(-c2cn3cc(C(=O)O)nc3s2)cc1.
What is the InChIKey of 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid?
The InChIKey is PLXOHJICYCKJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-3-4-5-6-7-12-25-16-10-8-15(9-11-16)18-14-22-13-17(19(23)24)21-20(22)26-18/h8-11,13-14H,2-7,12H2,1H3,(H,23,24).
What are the key properties of 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid?
2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid is sourced from PubChem (CID 67640573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).