2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid

C18H13N3O5S — CID 135369387

IUPAC2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESCCc1nc2sc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3n2c1C(=O)O
InChIInChI=1S/C18H13N3O5S/c1-2-13-16(17(22)23)20-14-8-7-12(9-15(14)27-18(20)19-13)26-11-5-3-10(4-6-11)21(24)25/h3-9H,2H2,1H3,(H,22,23)
InChIKeyOLBFHUYZQMWIBR-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.51
Rot. Bonds5

About 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid

2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (PubChem CID 135369387) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
PubChem CID135369387
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESCCc1nc2sc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3n2c1C(=O)O
InChIInChI=1S/C18H13N3O5S/c1-2-13-16(17(22)23)20-14-8-7-12(9-15(14)27-18(20)19-13)26-11-5-3-10(4-6-11)21(24)25/h3-9H,2H2,1H3,(H,22,23)
InChIKeyOLBFHUYZQMWIBR-UHFFFAOYSA-N
XLogP4.51
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.51
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-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
CID 135369704
ethyl 6-(4-aminophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylate;ethyl 6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylate
CID 159090673
[4-bromo-6-(4-nitrophenoxy)-1,3-benzothiazol-2-yl]carbamic acid
CID 87824563
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
2-hydroxy-5-(4-nitrophenoxy)benzoic acid
CID 21492504
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20993157
ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate
CID 118395715
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
2-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 137320011
2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 19209671
1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid
CID 19801913

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The IUPAC name of 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (CID 135369387) is 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The canonical SMILES for 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is CCc1nc2sc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3n2c1C(=O)O.
What is the InChIKey of 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The InChIKey is OLBFHUYZQMWIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-2-13-16(17(22)23)20-14-8-7-12(9-15(14)27-18(20)19-13)26-11-5-3-10(4-6-11)21(24)25/h3-9H,2H2,1H3,(H,22,23).
What are the key properties of 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid has a molecular weight of 383.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is sourced from PubChem (CID 135369387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).