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

C13H14N5NaO4S2 — CID 173338998

IUPACsodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2CC(Sc3nnc(N)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C13H13N5O4S2.Na.H/c1-4(19)17-3-5-2-6(23-13-16-15-12(14)24-13)8(11(21)22)18-7(5)9(17)10(18)20;;/h5,7,9H,2-3H2,1H3,(H2,14,15)(H,21,22);;/q;+1;-1/t5-,7-,9+;;/m1../s1
InChIKeyYONBZGCOUJBVHG-FIWJCSLXSA-N
MW391.41 g/mol
LogP-2.91
Rot. Bonds3

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

sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173338998) has the molecular formula C13H14N5NaO4S2 and a molecular weight of 391.41 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-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-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173338998
Molecular FormulaC13H14N5NaO4S2
Molecular Weight391.41 g/mol
Exact Mass391.04
IUPAC Namesodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2CC(Sc3nnc(N)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C13H13N5O4S2.Na.H/c1-4(19)17-3-5-2-6(23-13-16-15-12(14)24-13)8(11(21)22)18-7(5)9(17)10(18)20;;/h5,7,9H,2-3H2,1H3,(H2,14,15)(H,21,22);;/q;+1;-1/t5-,7-,9+;;/m1../s1
InChIKeyYONBZGCOUJBVHG-FIWJCSLXSA-N
XLogP-2.91
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-2.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-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-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-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-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173338998) is sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-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-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-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-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is CC(=O)N1C[C@H]2CC(Sc3nnc(N)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is YONBZGCOUJBVHG-FIWJCSLXSA-N. The full InChI is InChI=1S/C13H13N5O4S2.Na.H/c1-4(19)17-3-5-2-6(23-13-16-15-12(14)24-13)8(11(21)22)18-7(5)9(17)10(18)20;;/h5,7,9H,2-3H2,1H3,(H2,14,15)(H,21,22);;/q;+1;-1/t5-,7-,9+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 391.41 g/mol, XLogP of -2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173338998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).