2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid

C6H7N3O4S2 — CID 175149624

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid
SMILESCC(=O)Nc1nnc(SC(O)C(=O)O)s1
InChIInChI=1S/C6H7N3O4S2/c1-2(10)7-5-8-9-6(15-5)14-4(13)3(11)12/h4,13H,1H3,(H,11,12)(H,7,8,10)
InChIKeyRFDFPBOODIIESX-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.01
Rot. Bonds4

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

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid (PubChem CID 175149624) has the molecular formula C6H7N3O4S2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid
PubChem CID175149624
Molecular FormulaC6H7N3O4S2
Molecular Weight249.27 g/mol
Exact Mass248.99
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid
SMILESCC(=O)Nc1nnc(SC(O)C(=O)O)s1
InChIInChI=1S/C6H7N3O4S2/c1-2(10)7-5-8-9-6(15-5)14-4(13)3(11)12/h4,13H,1H3,(H,11,12)(H,7,8,10)
InChIKeyRFDFPBOODIIESX-UHFFFAOYSA-N
XLogP-0.01
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3586064
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl-dimethylazanium
CID 2481040
N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71681556
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-acetylphenyl)butanamide
CID 2931489
(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7586966
(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7587032
2-(4-methylphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202119
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 23942509
(5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 145193215
1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
CID 100590163
3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 113383289

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid (CID 175149624) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid is CC(=O)Nc1nnc(SC(O)C(=O)O)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid?
The InChIKey is RFDFPBOODIIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4S2/c1-2(10)7-5-8-9-6(15-5)14-4(13)3(11)12/h4,13H,1H3,(H,11,12)(H,7,8,10).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid has a molecular weight of 249.27 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid is sourced from PubChem (CID 175149624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).