2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone

C18H21N3OS2 — CID 1167729

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nnc(C)s2)c2ccc(C)cc21
InChIInChI=1S/C18H21N3OS2/c1-11-6-7-15-14(8-11)12(2)9-18(4,5)21(15)16(22)10-23-17-20-19-13(3)24-17/h6-9H,10H2,1-5H3
InChIKeyFMBLBOACTYGHCS-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.48
Rot. Bonds3

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone (PubChem CID 1167729) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
PubChem CID1167729
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nnc(C)s2)c2ccc(C)cc21
InChIInChI=1S/C18H21N3OS2/c1-11-6-7-15-14(8-11)12(2)9-18(4,5)21(15)16(22)10-23-17-20-19-13(3)24-17/h6-9H,10H2,1-5H3
InChIKeyFMBLBOACTYGHCS-UHFFFAOYSA-N
XLogP4.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone (CID 1167729) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CSc2nnc(C)s2)c2ccc(C)cc21.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The InChIKey is FMBLBOACTYGHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-11-6-7-15-14(8-11)12(2)9-18(4,5)21(15)16(22)10-23-17-20-19-13(3)24-17/h6-9H,10H2,1-5H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone has a molecular weight of 359.52 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone is sourced from PubChem (CID 1167729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).