(6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium

C15H24N3O5S+ — CID 57197897

IUPAC(6-carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium
SMILESCCC1=C(N2C(=C(N=C2S1)C(=O)O)[N+](C(C)O)(C(C)O)C(C)O)C
InChIInChI=1S/C15H23N3O5S/c1-6-11-7(2)17-13(12(14(22)23)16-15(17)24-11)18(8(3)19,9(4)20)10(5)21/h8-10,19-21H,6H2,1-5H3/p+1
InChIKeyUJUHBOKCXOKWQF-UHFFFAOYSA-O
MW358.40 g/mol
LogP2.70
Rot. Bonds6

About (6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium

(6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium (PubChem CID 57197897) has the molecular formula C15H24N3O5S+ and a molecular weight of 358.40 g/mol. Its IUPAC name is (6-carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium.

Molecular Properties

Compound Name(6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium
PubChem CID57197897
Molecular FormulaC15H24N3O5S+
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(6-carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium
SMILESCCC1=C(N2C(=C(N=C2S1)C(=O)O)[N+](C(C)O)(C(C)O)C(C)O)C
InChIInChI=1S/C15H23N3O5S/c1-6-11-7(2)17-13(12(14(22)23)16-15(17)24-11)18(8(3)19,9(4)20)10(5)21/h8-10,19-21H,6H2,1-5H3/p+1
InChIKeyUJUHBOKCXOKWQF-UHFFFAOYSA-O
XLogP2.70
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity460

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-Acetyl-3-methyl-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035938
3-Ethyl-2-methyl-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035951
2-Ethyl-3-methyl-imidazo-(2,1-b)thiazole-6-carboxylic acid
CID 13060126
3-Ethyl-2-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82062054
2-[Bis(2-hydroxyethyl)amino]ethanol;2-ethyl-3-methylimidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 173436172
1-[Bis(1-hydroxyethyl)amino]ethanol;2-ethyl-3-methylimidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 173436345
2-[Bis(2-hydroxyethoxy)amino]oxyethanol;2-ethyl-3-methylimidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 173436346
3-Ethyl-2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 39197641
2-Acetyl-3-methylimidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 75481432
6-Ethyl-2,3-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 79022414
5-Acetyl-3-ethyl-6-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035930
5-Acetyl-3,6-dimethylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035931

Frequently Asked Questions

What is the IUPAC name of (6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium?
The IUPAC name of (6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium (CID 57197897) is (6-carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium.
What is the SMILES notation for (6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium?
The canonical SMILES for (6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium is CCC1=C(N2C(=C(N=C2S1)C(=O)O)[N+](C(C)O)(C(C)O)C(C)O)C.
What is the InChIKey of (6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium?
The InChIKey is UJUHBOKCXOKWQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3O5S/c1-6-11-7(2)17-13(12(14(22)23)16-15(17)24-11)18(8(3)19,9(4)20)10(5)21/h8-10,19-21H,6H2,1-5H3/p+1.
What are the key properties of (6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium?
(6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium has a molecular weight of 358.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-Carboxy-2-ethyl-3-methylimidazo[2,1-b][1,3]thiazol-5-yl)-tris(1-hydroxyethyl)azanium is sourced from PubChem (CID 57197897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).