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

C9H9N3O3S2 — CID 23007269

IUPAC2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1noc(C)c1-c1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H9N3O3S2/c1-4-7(5(2)15-12-4)8-10-11-9(17-8)16-3-6(13)14/h3H2,1-2H3,(H,13,14)
InChIKeyPHKRTMWAAXMGFP-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.99
Rot. Bonds4

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

2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 23007269) has the molecular formula C9H9N3O3S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID23007269
Molecular FormulaC9H9N3O3S2
Molecular Weight271.32 g/mol
Exact Mass271.01
IUPAC Name2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1noc(C)c1-c1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H9N3O3S2/c1-4-7(5(2)15-12-4)8-10-11-9(17-8)16-3-6(13)14/h3H2,1-2H3,(H,13,14)
InChIKeyPHKRTMWAAXMGFP-UHFFFAOYSA-N
XLogP1.99
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 58800883
2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 23006954
2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfanyl]acetic acid
CID 12588241
2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7100743
4-[[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 35696308
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-[(2-methyloxolan-3-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82728196
2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79241971
2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 83017713
2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43610450

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 23007269) is 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cc1noc(C)c1-c1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is PHKRTMWAAXMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S2/c1-4-7(5(2)15-12-4)8-10-11-9(17-8)16-3-6(13)14/h3H2,1-2H3,(H,13,14).
What are the key properties of 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 271.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 23007269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).