2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole

C20H18N4O5S — CID 3045320

IUPAC2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOc1c(OC)cc(-c2nn3cc(-c4ccc([N+](=O)[O-])cc4)nc3s2)cc1OC
InChIInChI=1S/C20H18N4O5S/c1-4-29-18-16(27-2)9-13(10-17(18)28-3)19-22-23-11-15(21-20(23)30-19)12-5-7-14(8-6-12)24(25)26/h5-11H,4H2,1-3H3
InChIKeySDPAGAXNICGJIM-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.45
Rot. Bonds7

About 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 3045320) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID3045320
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOc1c(OC)cc(-c2nn3cc(-c4ccc([N+](=O)[O-])cc4)nc3s2)cc1OC
InChIInChI=1S/C20H18N4O5S/c1-4-29-18-16(27-2)9-13(10-17(18)28-3)19-22-23-11-15(21-20(23)30-19)12-5-7-14(8-6-12)24(25)26/h5-11H,4H2,1-3H3
InChIKeySDPAGAXNICGJIM-UHFFFAOYSA-N
XLogP4.45
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 3045320) is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is CCOc1c(OC)cc(-c2nn3cc(-c4ccc([N+](=O)[O-])cc4)nc3s2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is SDPAGAXNICGJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-4-29-18-16(27-2)9-13(10-17(18)28-3)19-22-23-11-15(21-20(23)30-19)12-5-7-14(8-6-12)24(25)26/h5-11H,4H2,1-3H3.
What are the key properties of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 426.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 3045320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).