(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C14H16BrN3O2S2 — CID 7969447

IUPAC(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOCCNc1nnc(S[C@@H](C)C(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C14H16BrN3O2S2/c1-9(12(19)10-3-5-11(15)6-4-10)21-14-18-17-13(22-14)16-7-8-20-2/h3-6,9H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyULPZNBAUQMMRDR-VIFPVBQESA-N
MW402.34 g/mol
LogP3.72
Rot. Bonds8

About (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7969447) has the molecular formula C14H16BrN3O2S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7969447
Molecular FormulaC14H16BrN3O2S2
Molecular Weight402.34 g/mol
Exact Mass400.99
IUPAC Name(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOCCNc1nnc(S[C@@H](C)C(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C14H16BrN3O2S2/c1-9(12(19)10-3-5-11(15)6-4-10)21-14-18-17-13(22-14)16-7-8-20-2/h3-6,9H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyULPZNBAUQMMRDR-VIFPVBQESA-N
XLogP3.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 30119042
N-[2-[4-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 55445246
4-[[(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]benzamide
CID 7485197
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 7485153
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 26010636
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
N-tert-butyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46672263
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
(2S)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 40799457
N-(3,5-dichlorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42975441

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 7969447) is (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is COCCNc1nnc(S[C@@H](C)C(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is ULPZNBAUQMMRDR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16BrN3O2S2/c1-9(12(19)10-3-5-11(15)6-4-10)21-14-18-17-13(22-14)16-7-8-20-2/h3-6,9H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 402.34 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7969447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).