1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one

C13H15ClF3N5O2S — CID 70980119

IUPAC1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one
SMILESCOCc1nn2c(Cl)c(CN3CC(CCC(F)(F)F)NC3=O)nc2s1
InChIInChI=1S/C13H15ClF3N5O2S/c1-24-6-9-20-22-10(14)8(19-12(22)25-9)5-21-4-7(18-11(21)23)2-3-13(15,16)17/h7H,2-6H2,1H3,(H,18,23)
InChIKeyKOPVOSPXGYSHFN-UHFFFAOYSA-N
MW397.81 g/mol
LogP2.83
Rot. Bonds6

About 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one

1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one (PubChem CID 70980119) has the molecular formula C13H15ClF3N5O2S and a molecular weight of 397.81 g/mol. Its IUPAC name is 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one
PubChem CID70980119
Molecular FormulaC13H15ClF3N5O2S
Molecular Weight397.81 g/mol
Exact Mass397.06
IUPAC Name1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one
SMILESCOCc1nn2c(Cl)c(CN3CC(CCC(F)(F)F)NC3=O)nc2s1
InChIInChI=1S/C13H15ClF3N5O2S/c1-24-6-9-20-22-10(14)8(19-12(22)25-9)5-21-4-7(18-11(21)23)2-3-13(15,16)17/h7H,2-6H2,1H3,(H,18,23)
InChIKeyKOPVOSPXGYSHFN-UHFFFAOYSA-N
XLogP2.83
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one?
The IUPAC name of 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one (CID 70980119) is 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one.
What is the SMILES notation for 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one?
The canonical SMILES for 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one is COCc1nn2c(Cl)c(CN3CC(CCC(F)(F)F)NC3=O)nc2s1.
What is the InChIKey of 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one?
The InChIKey is KOPVOSPXGYSHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N5O2S/c1-24-6-9-20-22-10(14)8(19-12(22)25-9)5-21-4-7(18-11(21)23)2-3-13(15,16)17/h7H,2-6H2,1H3,(H,18,23).
What are the key properties of 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one?
1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one has a molecular weight of 397.81 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one is sourced from PubChem (CID 70980119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).