3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

C18H18N4OS — CID 54119628

IUPAC3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCc1nn2c(C=CC(=O)N3CCCC3)c(-c3ccccc3)nc2s1
InChIInChI=1S/C18H18N4OS/c1-13-20-22-15(9-10-16(23)21-11-5-6-12-21)17(19-18(22)24-13)14-7-3-2-4-8-14/h2-4,7-10H,5-6,11-12H2,1H3
InChIKeyNMSUURNTZOKQDQ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.40
Rot. Bonds3

About 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 54119628) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID54119628
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCc1nn2c(C=CC(=O)N3CCCC3)c(-c3ccccc3)nc2s1
InChIInChI=1S/C18H18N4OS/c1-13-20-22-15(9-10-16(23)21-11-5-6-12-21)17(19-18(22)24-13)14-7-3-2-4-8-14/h2-4,7-10H,5-6,11-12H2,1H3
InChIKeyNMSUURNTZOKQDQ-UHFFFAOYSA-N
XLogP3.40
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 54119628) is 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is Cc1nn2c(C=CC(=O)N3CCCC3)c(-c3ccccc3)nc2s1.
What is the InChIKey of 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is NMSUURNTZOKQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-20-22-15(9-10-16(23)21-11-5-6-12-21)17(19-18(22)24-13)14-7-3-2-4-8-14/h2-4,7-10H,5-6,11-12H2,1H3.
What are the key properties of 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 338.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 54119628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).