2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C8H13N3O4S3 — CID 64643610

IUPAC2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(CS(C)(=O)=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C8H13N3O4S3/c1-5(4-18(2,14)15)9-7-10-11-8(17-7)16-3-6(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)
InChIKeyKRGSHGZTXDLZAM-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.56
Rot. Bonds7

About 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 64643610) has the molecular formula C8H13N3O4S3 and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID64643610
Molecular FormulaC8H13N3O4S3
Molecular Weight311.41 g/mol
Exact Mass311.01
IUPAC Name2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(CS(C)(=O)=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C8H13N3O4S3/c1-5(4-18(2,14)15)9-7-10-11-8(17-7)16-3-6(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)
InChIKeyKRGSHGZTXDLZAM-UHFFFAOYSA-N
XLogP0.56
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
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N-propan-2-yl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
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2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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2-[[5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 64643610) is 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CC(CS(C)(=O)=O)Nc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is KRGSHGZTXDLZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S3/c1-5(4-18(2,14)15)9-7-10-11-8(17-7)16-3-6(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13).
What are the key properties of 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 311.41 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64643610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).