3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol

C13H13ClN4OS — CID 58285640

IUPAC3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol
SMILESOCCCNc1nn2c(-c3cccc(Cl)c3)cnc2s1
InChIInChI=1S/C13H13ClN4OS/c14-10-4-1-3-9(7-10)11-8-16-13-18(11)17-12(20-13)15-5-2-6-19/h1,3-4,7-8,19H,2,5-6H2,(H,15,17)
InChIKeyZQSKVFUVVDFYFO-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.91
Rot. Bonds5

About 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol

3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol (PubChem CID 58285640) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol
PubChem CID58285640
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol
SMILESOCCCNc1nn2c(-c3cccc(Cl)c3)cnc2s1
InChIInChI=1S/C13H13ClN4OS/c14-10-4-1-3-9(7-10)11-8-16-13-18(11)17-12(20-13)15-5-2-6-19/h1,3-4,7-8,19H,2,5-6H2,(H,15,17)
InChIKeyZQSKVFUVVDFYFO-UHFFFAOYSA-N
XLogP2.91
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol (CID 58285640) is 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol is OCCCNc1nn2c(-c3cccc(Cl)c3)cnc2s1.
What is the InChIKey of 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol?
The InChIKey is ZQSKVFUVVDFYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c14-10-4-1-3-9(7-10)11-8-16-13-18(11)17-12(20-13)15-5-2-6-19/h1,3-4,7-8,19H,2,5-6H2,(H,15,17).
What are the key properties of 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol?
3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol has a molecular weight of 308.79 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol is sourced from PubChem (CID 58285640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).