2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid

C11H17N3O2S2 — CID 66443727

IUPAC2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
SMILESCCCc1nsc(N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C11H17N3O2S2/c1-2-3-9-12-11(18-13-9)14-4-5-17-7-8(14)6-10(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyAQGFOSDRJASECJ-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.89
Rot. Bonds5

About 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid

2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66443727) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66443727
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
SMILESCCCc1nsc(N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C11H17N3O2S2/c1-2-3-9-12-11(18-13-9)14-4-5-17-7-8(14)6-10(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyAQGFOSDRJASECJ-UHFFFAOYSA-N
XLogP1.89
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid (CID 66443727) is 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid is CCCc1nsc(N2CCSCC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is AQGFOSDRJASECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-2-3-9-12-11(18-13-9)14-4-5-17-7-8(14)6-10(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 287.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).