methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C8H12BrN3O2S2 — CID 81091198

IUPACmethyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(Br)CSc1nnc(N(C)C)s1
InChIInChI=1S/C8H12BrN3O2S2/c1-12(2)7-10-11-8(16-7)15-4-5(9)6(13)14-3/h5H,4H2,1-3H3
InChIKeyWRRZZWYIEWSXHA-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.63
Rot. Bonds5

About methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 81091198) has the molecular formula C8H12BrN3O2S2 and a molecular weight of 326.24 g/mol. Its IUPAC name is methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID81091198
Molecular FormulaC8H12BrN3O2S2
Molecular Weight326.24 g/mol
Exact Mass324.96
IUPAC Namemethyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(Br)CSc1nnc(N(C)C)s1
InChIInChI=1S/C8H12BrN3O2S2/c1-12(2)7-10-11-8(16-7)15-4-5(9)6(13)14-3/h5H,4H2,1-3H3
InChIKeyWRRZZWYIEWSXHA-UHFFFAOYSA-N
XLogP1.63
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 81092372
methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 115382603
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 63737450
methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
CID 81091503
5-[3-methoxy-2-(methylamino)propyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 107511194
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 79822181
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanehydrazide
CID 63737003
5-[2-(ethylamino)-3-methoxypropyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 107511193
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 63736629
methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate
CID 63737323
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanamide
CID 63738028
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylpropanoate
CID 63738371

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 81091198) is methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)C(Br)CSc1nnc(N(C)C)s1.
What is the InChIKey of methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is WRRZZWYIEWSXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S2/c1-12(2)7-10-11-8(16-7)15-4-5(9)6(13)14-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 326.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 81091198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).