2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C8H10N2O4S3 — CID 21298329

IUPAC2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(SC(C)C(=O)O)s1)C(=O)O
InChIInChI=1S/C8H10N2O4S3/c1-3(5(11)12)15-7-9-10-8(17-7)16-4(2)6(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyRQJGBQULEGTGKX-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.67
Rot. Bonds6

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

2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 21298329) has the molecular formula C8H10N2O4S3 and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID21298329
Molecular FormulaC8H10N2O4S3
Molecular Weight294.38 g/mol
Exact Mass293.98
IUPAC Name2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(SC(C)C(=O)O)s1)C(=O)O
InChIInChI=1S/C8H10N2O4S3/c1-3(5(11)12)15-7-9-10-8(17-7)16-4(2)6(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyRQJGBQULEGTGKX-UHFFFAOYSA-N
XLogP1.67
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-({5-[(2-Carboxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)propanoic acid
CID 2178259
Methyl 2-{5-[(methoxycarbonyl)ethylthio]-1,3,4-thiadiazol-2-ylthio}propanoate
CID 658413
2-(1,3,4-Thiadiazol-2-ylsulfanyl)propanoic acid
CID 16788783
Acetic acid, 2,2'-[1,3,4-thiadiazole-2,5-diylbis(thio)]bis-, dimethyl ester
CID 1610958
Sbb039262
CID 4145504
4-[[5-(3-Carboxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoic acid
CID 13687952
[(1,3,4-Thiadiazol-2,5-diyl)dithio]-bis(2,2'-succinic acid)
CID 14646898
2-[(5-Methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 20646233
Methyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 20646299
2,2'-{Disulfanediylbis[(1,3,4-thiadiazole-5,2-diyl)sulfanediyl]}dipropanoic acid
CID 58721445
2-[(5-Hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 58721449
2-[(5-Hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 58721450

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 21298329) is 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nnc(SC(C)C(=O)O)s1)C(=O)O.
What is the InChIKey of 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is RQJGBQULEGTGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S3/c1-3(5(11)12)15-7-9-10-8(17-7)16-4(2)6(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 21298329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).