methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate

C7H9N3O2S2 — CID 71670131

IUPACmethyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
SMILESCOC(=O)/C=C/CSc1nnc(N)s1
InChIInChI=1S/C7H9N3O2S2/c1-12-5(11)3-2-4-13-7-10-9-6(8)14-7/h2-3H,4H2,1H3,(H2,8,9)/b3-2+
InChIKeyWYAUDJGEVZXRAA-NSCUHMNNSA-N
MW231.30 g/mol
LogP0.94
Rot. Bonds4

About methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate

methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate (PubChem CID 71670131) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
PubChem CID71670131
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Namemethyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
SMILESCOC(=O)/C=C/CSc1nnc(N)s1
InChIInChI=1S/C7H9N3O2S2/c1-12-5(11)3-2-4-13-7-10-9-6(8)14-7/h2-3H,4H2,1H3,(H2,8,9)/b3-2+
InChIKeyWYAUDJGEVZXRAA-NSCUHMNNSA-N
XLogP0.94
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 70598301
5-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2872826
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpropanehydrazide
CID 79631384
methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 7321600
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenoxy]phenyl]acetamide
CID 17324757
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butylacetamide
CID 4805002
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17383488
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)propanamide
CID 23945420
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 40629979
ethane;5-propylsulfanyl-1,3,4-thiadiazol-2-amine
CID 142119097
5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 18777792

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate (CID 71670131) is methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate is COC(=O)/C=C/CSc1nnc(N)s1.
What is the InChIKey of methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The InChIKey is WYAUDJGEVZXRAA-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c1-12-5(11)3-2-4-13-7-10-9-6(8)14-7/h2-3H,4H2,1H3,(H2,8,9)/b3-2+.
What are the key properties of methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate has a molecular weight of 231.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate is sourced from PubChem (CID 71670131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).