2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid

C10H10N2O8S3 — CID 14646898

IUPAC2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nnc(SC(CC(=O)O)C(=O)O)s1)C(=O)O
InChIInChI=1S/C10H10N2O8S3/c13-5(14)1-3(7(17)18)21-9-11-12-10(23-9)22-4(8(19)20)2-6(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyPOIIXFKGAQYOIM-UHFFFAOYSA-N
MW382.40 g/mol
LogP0.58
Rot. Bonds10

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

2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid (PubChem CID 14646898) has the molecular formula C10H10N2O8S3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid
PubChem CID14646898
Molecular FormulaC10H10N2O8S3
Molecular Weight382.40 g/mol
Exact Mass381.96
IUPAC Name2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nnc(SC(CC(=O)O)C(=O)O)s1)C(=O)O
InChIInChI=1S/C10H10N2O8S3/c13-5(14)1-3(7(17)18)21-9-11-12-10(23-9)22-4(8(19)20)2-6(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyPOIIXFKGAQYOIM-UHFFFAOYSA-N
XLogP0.58
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid?
The IUPAC name of 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid (CID 14646898) is 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid?
The canonical SMILES for 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid is O=C(O)CC(Sc1nnc(SC(CC(=O)O)C(=O)O)s1)C(=O)O.
What is the InChIKey of 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid?
The InChIKey is POIIXFKGAQYOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O8S3/c13-5(14)1-3(7(17)18)21-9-11-12-10(23-9)22-4(8(19)20)2-6(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid?
2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid has a molecular weight of 382.40 g/mol, XLogP of 0.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid is sourced from PubChem (CID 14646898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).