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

C18H16FN3O2S2 — CID 9221361

IUPAC(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(Nc2nnc(S[C@H](C)C(=O)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H16FN3O2S2/c1-11(16(23)12-3-5-13(19)6-4-12)25-18-22-21-17(26-18)20-14-7-9-15(24-2)10-8-14/h3-11H,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyPFVCBYONZWZPPS-LLVKDONJSA-N
MW389.48 g/mol
LogP4.79
Rot. Bonds7

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

(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 9221361) has the molecular formula C18H16FN3O2S2 and a molecular weight of 389.48 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID9221361
Molecular FormulaC18H16FN3O2S2
Molecular Weight389.48 g/mol
Exact Mass389.07
IUPAC Name(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(Nc2nnc(S[C@H](C)C(=O)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H16FN3O2S2/c1-11(16(23)12-3-5-13(19)6-4-12)25-18-22-21-17(26-18)20-14-7-9-15(24-2)10-8-14/h3-11H,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyPFVCBYONZWZPPS-LLVKDONJSA-N
XLogP4.79
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863575
(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-(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)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144
(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 7820557
(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41279333
(2R)-1-(4-ethoxyphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7274817
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7891354
(2R)-N-(2-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2617383
methyl 5-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16538824
(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754380

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 9221361) is (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(Nc2nnc(S[C@H](C)C(=O)c3ccc(F)cc3)s2)cc1.
What is the InChIKey of (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is PFVCBYONZWZPPS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16FN3O2S2/c1-11(16(23)12-3-5-13(19)6-4-12)25-18-22-21-17(26-18)20-14-7-9-15(24-2)10-8-14/h3-11H,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 389.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 9221361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).