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

C9H13N3O3S2 — CID 65442411

IUPACmethyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1nnc(C)s1)NC(C)=O
InChIInChI=1S/C9H13N3O3S2/c1-5(13)10-7(8(14)15-3)4-16-9-12-11-6(2)17-9/h7H,4H2,1-3H3,(H,10,13)
InChIKeyDPXKAYLFRKMBDQ-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.62
Rot. Bonds5

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

methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 65442411) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.36 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID65442411
Molecular FormulaC9H13N3O3S2
Molecular Weight275.36 g/mol
Exact Mass275.04
IUPAC Namemethyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1nnc(C)s1)NC(C)=O
InChIInChI=1S/C9H13N3O3S2/c1-5(13)10-7(8(14)15-3)4-16-9-12-11-6(2)17-9/h7H,4H2,1-3H3,(H,10,13)
InChIKeyDPXKAYLFRKMBDQ-UHFFFAOYSA-N
XLogP0.62
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 65442411) is methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is COC(=O)C(CSc1nnc(C)s1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is DPXKAYLFRKMBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c1-5(13)10-7(8(14)15-3)4-16-9-12-11-6(2)17-9/h7H,4H2,1-3H3,(H,10,13).
What are the key properties of methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 275.36 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 65442411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).