sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

C15H17N6NaO6S2 — CID 173339027

IUPACsodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESNC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)C(S)c1nnc(N)s1.[H-].[Na+]
InChIInChI=1S/C15H16N6O6S2.Na.H/c16-14-19-18-10(29-14)9(28)12(23)20-2-4-1-5(3-27-15(17)26)7(13(24)25)21-6(4)8(20)11(21)22;;/h4,6,8-9,28H,1-3H2,(H2,16,19)(H2,17,26)(H,24,25);;/q;+1;-1/t4-,6-,8+,9?;;/m1../s1
InChIKeyCQWYHFMERKHAMG-SSTXMSILSA-N
MW464.46 g/mol
LogP-3.92
Rot. Bonds5

About sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173339027) has the molecular formula C15H17N6NaO6S2 and a molecular weight of 464.46 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173339027
Molecular FormulaC15H17N6NaO6S2
Molecular Weight464.46 g/mol
Exact Mass464.05
IUPAC Namesodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESNC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)C(S)c1nnc(N)s1.[H-].[Na+]
InChIInChI=1S/C15H16N6O6S2.Na.H/c16-14-19-18-10(29-14)9(28)12(23)20-2-4-1-5(3-27-15(17)26)7(13(24)25)21-6(4)8(20)11(21)22;;/h4,6,8-9,28H,1-3H2,(H2,16,19)(H2,17,26)(H,24,25);;/q;+1;-1/t4-,6-,8+,9?;;/m1../s1
InChIKeyCQWYHFMERKHAMG-SSTXMSILSA-N
XLogP-3.92
TPSA182.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 5-3.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The IUPAC name of sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173339027) is sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.
What is the SMILES notation for sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The canonical SMILES for sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)C(S)c1nnc(N)s1.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is CQWYHFMERKHAMG-SSTXMSILSA-N. The full InChI is InChI=1S/C15H16N6O6S2.Na.H/c16-14-19-18-10(29-14)9(28)12(23)20-2-4-1-5(3-27-15(17)26)7(13(24)25)21-6(4)8(20)11(21)22;;/h4,6,8-9,28H,1-3H2,(H2,16,19)(H2,17,26)(H,24,25);;/q;+1;-1/t4-,6-,8+,9?;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 464.46 g/mol, XLogP of -3.92, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173339027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).