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

C17H13ClN4S — CID 122187547

IUPAC3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1cccc(-c2cn3nc(Cc4ccc(Cl)cc4)sc3n2)c1
InChIInChI=1S/C17H13ClN4S/c18-13-6-4-11(5-7-13)8-16-21-22-10-15(20-17(22)23-16)12-2-1-3-14(19)9-12/h1-7,9-10H,8,19H2
InChIKeyNEFCGPBPVWGZIV-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.28
Rot. Bonds3

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

3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 122187547) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID122187547
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1cccc(-c2cn3nc(Cc4ccc(Cl)cc4)sc3n2)c1
InChIInChI=1S/C17H13ClN4S/c18-13-6-4-11(5-7-13)8-16-21-22-10-15(20-17(22)23-16)12-2-1-3-14(19)9-12/h1-7,9-10H,8,19H2
InChIKeyNEFCGPBPVWGZIV-UHFFFAOYSA-N
XLogP4.28
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline (CID 122187547) is 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline is Nc1cccc(-c2cn3nc(Cc4ccc(Cl)cc4)sc3n2)c1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is NEFCGPBPVWGZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c18-13-6-4-11(5-7-13)8-16-21-22-10-15(20-17(22)23-16)12-2-1-3-14(19)9-12/h1-7,9-10H,8,19H2.
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 340.84 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 122187547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).