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

C15H17N4NaO4S2 — CID 173338961

IUPACsodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2CC(CSc3nnc(C)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C15H16N4O4S2.Na.H/c1-6-16-17-15(25-6)24-5-9-3-8-4-18(7(2)20)12-10(8)19(13(12)21)11(9)14(22)23;;/h8,10,12H,3-5H2,1-2H3,(H,22,23);;/q;+1;-1/t8-,10-,12+;;/m1../s1
InChIKeyWAWMPWCPAAFTOS-SKYCGUOKSA-N
MW404.45 g/mol
LogP-2.14
Rot. Bonds4

About sodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173338961) has the molecular formula C15H17N4NaO4S2 and a molecular weight of 404.45 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173338961
Molecular FormulaC15H17N4NaO4S2
Molecular Weight404.45 g/mol
Exact Mass404.06
IUPAC Namesodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2CC(CSc3nnc(C)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C15H16N4O4S2.Na.H/c1-6-16-17-15(25-6)24-5-9-3-8-4-18(7(2)20)12-10(8)19(13(12)21)11(9)14(22)23;;/h8,10,12H,3-5H2,1-2H3,(H,22,23);;/q;+1;-1/t8-,10-,12+;;/m1../s1
InChIKeyWAWMPWCPAAFTOS-SKYCGUOKSA-N
XLogP-2.14
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173338961) is sodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is CC(=O)N1C[C@H]2CC(CSc3nnc(C)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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is WAWMPWCPAAFTOS-SKYCGUOKSA-N. The full InChI is InChI=1S/C15H16N4O4S2.Na.H/c1-6-16-17-15(25-6)24-5-9-3-8-4-18(7(2)20)12-10(8)19(13(12)21)11(9)14(22)23;;/h8,10,12H,3-5H2,1-2H3,(H,22,23);;/q;+1;-1/t8-,10-,12+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 404.45 g/mol, XLogP of -2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173338961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).