1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one

C9H11ClN4OS — CID 80609995

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2nnc(Cl)s2)c1=O
InChIInChI=1S/C9H11ClN4OS/c1-6(2)14-4-3-13(9(14)15)5-7-11-12-8(10)16-7/h3-4,6H,5H2,1-2H3
InChIKeyNRWIDSSAOHLOCG-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.78
Rot. Bonds3

About 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80609995) has the molecular formula C9H11ClN4OS and a molecular weight of 258.73 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one
PubChem CID80609995
Molecular FormulaC9H11ClN4OS
Molecular Weight258.73 g/mol
Exact Mass258.03
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2nnc(Cl)s2)c1=O
InChIInChI=1S/C9H11ClN4OS/c1-6(2)14-4-3-13(9(14)15)5-7-11-12-8(10)16-7/h3-4,6H,5H2,1-2H3
InChIKeyNRWIDSSAOHLOCG-UHFFFAOYSA-N
XLogP1.78
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one (CID 80609995) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(Cc2nnc(Cl)s2)c1=O.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is NRWIDSSAOHLOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4OS/c1-6(2)14-4-3-13(9(14)15)5-7-11-12-8(10)16-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 258.73 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80609995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).