ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate

C18H15N3O5S — CID 118395548

IUPACethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)N1C=CN2c3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3SC12
InChIInChI=1S/C18H15N3O5S/c1-2-25-18(22)20-10-9-19-15-11-14(7-8-16(15)27-17(19)20)26-13-5-3-12(4-6-13)21(23)24/h3-11,17H,2H2,1H3
InChIKeyVTGYBEWVLJWBTG-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.53
Rot. Bonds4

About ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate

ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 118395548) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID118395548
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Nameethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)N1C=CN2c3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3SC12
InChIInChI=1S/C18H15N3O5S/c1-2-25-18(22)20-10-9-19-15-11-14(7-8-16(15)27-17(19)20)26-13-5-3-12(4-6-13)21(23)24/h3-11,17H,2H2,1H3
InChIKeyVTGYBEWVLJWBTG-UHFFFAOYSA-N
XLogP4.53
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
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'}

Analyze ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
CID 118395679
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
CID 5305437
ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
CID 42584186
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
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
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
3-(4-nitrophenoxy)benzoate
CID 3680439
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate (CID 118395548) is ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate is CCOC(=O)N1C=CN2c3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3SC12.
What is the InChIKey of ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is VTGYBEWVLJWBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-2-25-18(22)20-10-9-19-15-11-14(7-8-16(15)27-17(19)20)26-13-5-3-12(4-6-13)21(23)24/h3-11,17H,2H2,1H3.
What are the key properties of ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 118395548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).