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

C9H11N3O3S2 — CID 61284339

IUPAC2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=O)CC2CC2)s1
InChIInChI=1S/C9H11N3O3S2/c13-6(3-5-1-2-5)10-8-11-12-9(17-8)16-4-7(14)15/h5H,1-4H2,(H,14,15)(H,10,11,13)
InChIKeyFPTNGILBWDVQMI-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.45
Rot. Bonds6

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

2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61284339) has the molecular formula C9H11N3O3S2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61284339
Molecular FormulaC9H11N3O3S2
Molecular Weight273.34 g/mol
Exact Mass273.02
IUPAC Name2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=O)CC2CC2)s1
InChIInChI=1S/C9H11N3O3S2/c13-6(3-5-1-2-5)10-8-11-12-9(17-8)16-4-7(14)15/h5H,1-4H2,(H,14,15)(H,10,11,13)
InChIKeyFPTNGILBWDVQMI-UHFFFAOYSA-N
XLogP1.45
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
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CID 61283764
2-[[5-(cyclopropylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64553874
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43610450
2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 60855445
2-[[5-[(2-methyloxolan-3-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82728196
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
CID 119677545
2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43148523
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191169
2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63682703
2-[[5-[(2-methyloxolan-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114106555

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61284339) is 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=O)CC2CC2)s1.
What is the InChIKey of 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is FPTNGILBWDVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S2/c13-6(3-5-1-2-5)10-8-11-12-9(17-8)16-4-7(14)15/h5H,1-4H2,(H,14,15)(H,10,11,13).
What are the key properties of 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 273.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61284339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).