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

C18H16N4O2S — CID 122187553

IUPAC3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOc1ccc(-c2nn3cc(-c4cccc(N)c4)nc3s2)cc1OC
InChIInChI=1S/C18H16N4O2S/c1-23-15-7-6-12(9-16(15)24-2)17-21-22-10-14(20-18(22)25-17)11-4-3-5-13(19)8-11/h3-10H,19H2,1-2H3
InChIKeyWLDWCHWWYMMKQQ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.72
Rot. Bonds4

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

3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 122187553) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID122187553
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOc1ccc(-c2nn3cc(-c4cccc(N)c4)nc3s2)cc1OC
InChIInChI=1S/C18H16N4O2S/c1-23-15-7-6-12(9-16(15)24-2)17-21-22-10-14(20-18(22)25-17)11-4-3-5-13(19)8-11/h3-10H,19H2,1-2H3
InChIKeyWLDWCHWWYMMKQQ-UHFFFAOYSA-N
XLogP3.72
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline (CID 122187553) is 3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline is COc1ccc(-c2nn3cc(-c4cccc(N)c4)nc3s2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is WLDWCHWWYMMKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-23-15-7-6-12(9-16(15)24-2)17-21-22-10-14(20-18(22)25-17)11-4-3-5-13(19)8-11/h3-10H,19H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 352.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 122187553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).