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

C20H21N3O3S2 — CID 7863696

IUPAC(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-4-26-17-9-5-14(6-10-17)18(24)13(2)27-20-23-22-19(28-20)21-15-7-11-16(25-3)12-8-15/h5-13H,4H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyGCVXKVHCQCTRBM-CYBMUJFWSA-N
MW415.54 g/mol
LogP5.05
Rot. Bonds9

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

(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7863696) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7863696
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-4-26-17-9-5-14(6-10-17)18(24)13(2)27-20-23-22-19(28-20)21-15-7-11-16(25-3)12-8-15/h5-13H,4H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyGCVXKVHCQCTRBM-CYBMUJFWSA-N
XLogP5.05
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
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CID 9221361
(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
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1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 7820557
N-cyclohexyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
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(2S)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 7863696) is (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CCOc1ccc(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(OC)cc3)s2)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is GCVXKVHCQCTRBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-4-26-17-9-5-14(6-10-17)18(24)13(2)27-20-23-22-19(28-20)21-15-7-11-16(25-3)12-8-15/h5-13H,4H2,1-3H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 415.54 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7863696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).