3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid

C13H14N2O5S4 — CID 21289877

IUPAC3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCSC(=S)Sc1ccccc1CC(=O)NC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H14N2O5S4/c1-22-13(21)23-10-5-3-2-4-8(10)6-11(16)14-9-7-15(12(9)17)24(18,19)20/h2-5,9H,6-7H2,1H3,(H,14,16)(H,18,19,20)
InChIKeyMVKYYGACOHKXQO-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.10
Rot. Bonds5

About 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 21289877) has the molecular formula C13H14N2O5S4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID21289877
Molecular FormulaC13H14N2O5S4
Molecular Weight406.53 g/mol
Exact Mass405.98
IUPAC Name3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCSC(=S)Sc1ccccc1CC(=O)NC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H14N2O5S4/c1-22-13(21)23-10-5-3-2-4-8(10)6-11(16)14-9-7-15(12(9)17)24(18,19)20/h2-5,9H,6-7H2,1H3,(H,14,16)(H,18,19,20)
InChIKeyMVKYYGACOHKXQO-UHFFFAOYSA-N
XLogP1.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 21289877) is 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid is CSC(=S)Sc1ccccc1CC(=O)NC1CN(S(=O)(=O)O)C1=O.
What is the InChIKey of 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is MVKYYGACOHKXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S4/c1-22-13(21)23-10-5-3-2-4-8(10)6-11(16)14-9-7-15(12(9)17)24(18,19)20/h2-5,9H,6-7H2,1H3,(H,14,16)(H,18,19,20).
What are the key properties of 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 406.53 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 21289877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).