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

C36H28N6O8S2 — CID 159090673

IUPACethyl 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
SMILESCCOC(=O)c1cnc2sc3cc(Oc4ccc(N)cc4)ccc3n12.CCOC(=O)c1cnc2sc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3n12
InChIInChI=1S/C18H13N3O5S.C18H15N3O3S/c1-2-25-17(22)15-10-19-18-20(15)14-8-7-13(9-16(14)27-18)26-12-5-3-11(4-6-12)21(23)24;1-2-23-17(22)15-10-20-18-21(15)14-8-7-13(9-16(14)25-18)24-12-5-3-11(19)4-6-12/h3-10H,2H2,1H3;3-10H,2,19H2,1H3
InChIKeyKCAFONJLWLGGMK-UHFFFAOYSA-N
MW736.79 g/mol
LogP8.53
Rot. Bonds9

About 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

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 (PubChem CID 159090673) has the molecular formula C36H28N6O8S2 and a molecular weight of 736.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159090673
Molecular FormulaC36H28N6O8S2
Molecular Weight736.79 g/mol
Exact Mass736.14
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cnc2sc3cc(Oc4ccc(N)cc4)ccc3n12.CCOC(=O)c1cnc2sc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3n12
InChIInChI=1S/C18H13N3O5S.C18H15N3O3S/c1-2-25-17(22)15-10-19-18-20(15)14-8-7-13(9-16(14)27-18)26-12-5-3-11(4-6-12)21(23)24;1-2-23-17(22)15-10-20-18-21(15)14-8-7-13(9-16(14)25-18)24-12-5-3-11(19)4-6-12/h3-10H,2H2,1H3;3-10H,2,19H2,1H3
InChIKeyKCAFONJLWLGGMK-UHFFFAOYSA-N
XLogP8.53
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.79
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate
CID 118395715
2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
CID 135369387
ethyl 2-methyl-5-(4-nitrophenoxy)pyridine-4-carboxylate
CID 157036923
6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
CID 135369391
ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate
CID 65019585
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
5-methyl-6-(4-nitrophenoxy)pyridine-3-carbaldehyde
CID 80631386
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
4-(5-nitropyrimidin-2-yl)oxyaniline
CID 61147692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnc2sc3cc(Oc4ccc(N)cc4)ccc3n12.CCOC(=O)c1cnc2sc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3n12.
What is the InChIKey of 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?
The InChIKey is KCAFONJLWLGGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S.C18H15N3O3S/c1-2-25-17(22)15-10-19-18-20(15)14-8-7-13(9-16(14)27-18)26-12-5-3-11(4-6-12)21(23)24;1-2-23-17(22)15-10-20-18-21(15)14-8-7-13(9-16(14)25-18)24-12-5-3-11(19)4-6-12/h3-10H,2H2,1H3;3-10H,2,19H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 736.79 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159090673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).