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

C12H10N4O8S6 — CID 58721468

IUPAC2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nnc(SSc2nnc(SC(CC(=O)O)C(=O)O)s2)s1)C(=O)O
InChIInChI=1S/C12H10N4O8S6/c17-5(18)1-3(7(21)22)25-9-13-15-11(27-9)29-30-12-16-14-10(28-12)26-4(8(23)24)2-6(19)20/h3-4H,1-2H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyOCJRQFVGLHLSLC-UHFFFAOYSA-N
MW530.63 g/mol
LogP2.23
Rot. Bonds13

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

2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid (PubChem CID 58721468) has the molecular formula C12H10N4O8S6 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid
PubChem CID58721468
Molecular FormulaC12H10N4O8S6
Molecular Weight530.63 g/mol
Exact Mass529.88
IUPAC Name2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nnc(SSc2nnc(SC(CC(=O)O)C(=O)O)s2)s1)C(=O)O
InChIInChI=1S/C12H10N4O8S6/c17-5(18)1-3(7(21)22)25-9-13-15-11(27-9)29-30-12-16-14-10(28-12)26-4(8(23)24)2-6(19)20/h3-4H,1-2H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyOCJRQFVGLHLSLC-UHFFFAOYSA-N
XLogP2.23
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid?
The IUPAC name of 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid (CID 58721468) is 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid?
The canonical SMILES for 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid is O=C(O)CC(Sc1nnc(SSc2nnc(SC(CC(=O)O)C(=O)O)s2)s1)C(=O)O.
What is the InChIKey of 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid?
The InChIKey is OCJRQFVGLHLSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O8S6/c17-5(18)1-3(7(21)22)25-9-13-15-11(27-9)29-30-12-16-14-10(28-12)26-4(8(23)24)2-6(19)20/h3-4H,1-2H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid?
2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid has a molecular weight of 530.63 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-(1,2-dicarboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanedioic acid is sourced from PubChem (CID 58721468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).