(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

C13H14N2O2S3 — CID 7820557

IUPAC(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCOc1ccc(C(=O)[C@@H](C)Sc2nnc(SC)s2)cc1
InChIInChI=1S/C13H14N2O2S3/c1-8(19-13-15-14-12(18-3)20-13)11(16)9-4-6-10(17-2)7-5-9/h4-8H,1-3H3/t8-/m1/s1
InChIKeyAPJXWEFHRYGBRS-MRVPVSSYSA-N
MW326.47 g/mol
LogP3.63
Rot. Bonds6

About (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 7820557) has the molecular formula C13H14N2O2S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID7820557
Molecular FormulaC13H14N2O2S3
Molecular Weight326.47 g/mol
Exact Mass326.02
IUPAC Name(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCOc1ccc(C(=O)[C@@H](C)Sc2nnc(SC)s2)cc1
InChIInChI=1S/C13H14N2O2S3/c1-8(19-13-15-14-12(18-3)20-13)11(16)9-4-6-10(17-2)7-5-9/h4-8H,1-3H3/t8-/m1/s1
InChIKeyAPJXWEFHRYGBRS-MRVPVSSYSA-N
XLogP3.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 51682190
(2S)-1-(4-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863575
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863696
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971
(2R)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7378288
(2R)-1-(4-ethoxyphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7274817
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
2-(2,5-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43224881
(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41279333

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (CID 7820557) is (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is COc1ccc(C(=O)[C@@H](C)Sc2nnc(SC)s2)cc1.
What is the InChIKey of (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is APJXWEFHRYGBRS-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N2O2S3/c1-8(19-13-15-14-12(18-3)20-13)11(16)9-4-6-10(17-2)7-5-9/h4-8H,1-3H3/t8-/m1/s1.
What are the key properties of (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 326.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7820557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).