3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline

C17H14N4OS — CID 71460052

IUPAC3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOc1ccc(-c2nn3cc(-c4cccc(N)c4)nc3s2)cc1
InChIInChI=1S/C17H14N4OS/c1-22-14-7-5-11(6-8-14)16-20-21-10-15(19-17(21)23-16)12-3-2-4-13(18)9-12/h2-10H,18H2,1H3
InChIKeyXYSRYHQJVFDXMR-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.72
Rot. Bonds3

About 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline

3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 71460052) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID71460052
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOc1ccc(-c2nn3cc(-c4cccc(N)c4)nc3s2)cc1
InChIInChI=1S/C17H14N4OS/c1-22-14-7-5-11(6-8-14)16-20-21-10-15(19-17(21)23-16)12-3-2-4-13(18)9-12/h2-10H,18H2,1H3
InChIKeyXYSRYHQJVFDXMR-UHFFFAOYSA-N
XLogP3.72
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline (CID 71460052) is 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline is COc1ccc(-c2nn3cc(-c4cccc(N)c4)nc3s2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is XYSRYHQJVFDXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-22-14-7-5-11(6-8-14)16-20-21-10-15(19-17(21)23-16)12-3-2-4-13(18)9-12/h2-10H,18H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 322.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 71460052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).