2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid

C8H7N3O2S3 — CID 65272223

IUPAC2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2ncns2)sc1CC(=O)O
InChIInChI=1S/C8H7N3O2S3/c1-4-5(2-6(12)13)14-8(11-4)15-7-9-3-10-16-7/h3H,2H2,1H3,(H,12,13)
InChIKeyPSQOPHNLYFBLDW-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.08
Rot. Bonds4

About 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 65272223) has the molecular formula C8H7N3O2S3 and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID65272223
Molecular FormulaC8H7N3O2S3
Molecular Weight273.36 g/mol
Exact Mass272.97
IUPAC Name2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2ncns2)sc1CC(=O)O
InChIInChI=1S/C8H7N3O2S3/c1-4-5(2-6(12)13)14-8(11-4)15-7-9-3-10-16-7/h3H,2H2,1H3,(H,12,13)
InChIKeyPSQOPHNLYFBLDW-UHFFFAOYSA-N
XLogP2.08
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid (CID 65272223) is 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid is Cc1nc(Sc2ncns2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is PSQOPHNLYFBLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S3/c1-4-5(2-6(12)13)14-8(11-4)15-7-9-3-10-16-7/h3H,2H2,1H3,(H,12,13).
What are the key properties of 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 273.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 65272223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).