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

C16H18N5NaO5S2 — CID 173338845

IUPACsodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)Nc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(C)=O)s1.[H-].[Na+]
InChIInChI=1S/C16H17N5O5S2.Na.H/c1-6(22)17-15-18-19-16(28-15)27-5-9-3-8-4-20(7(2)23)12-10(8)21(13(12)24)11(9)14(25)26;;/h8,10,12H,3-5H2,1-2H3,(H,25,26)(H,17,18,22);;/q;+1;-1/t8-,10-,12+;;/m1../s1
InChIKeyMXNXLABVPXFNEI-SKYCGUOKSA-N
MW447.47 g/mol
LogP-2.49
Rot. Bonds5

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

sodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173338845) has the molecular formula C16H18N5NaO5S2 and a molecular weight of 447.47 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173338845
Molecular FormulaC16H18N5NaO5S2
Molecular Weight447.47 g/mol
Exact Mass447.06
IUPAC Namesodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)Nc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(C)=O)s1.[H-].[Na+]
InChIInChI=1S/C16H17N5O5S2.Na.H/c1-6(22)17-15-18-19-16(28-15)27-5-9-3-8-4-20(7(2)23)12-10(8)21(13(12)24)11(9)14(25)26;;/h8,10,12H,3-5H2,1-2H3,(H,25,26)(H,17,18,22);;/q;+1;-1/t8-,10-,12+;;/m1../s1
InChIKeyMXNXLABVPXFNEI-SKYCGUOKSA-N
XLogP-2.49
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze sodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-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)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-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)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173338845) is sodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-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)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-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)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is CC(=O)Nc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(C)=O)s1.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is MXNXLABVPXFNEI-SKYCGUOKSA-N. The full InChI is InChI=1S/C16H17N5O5S2.Na.H/c1-6(22)17-15-18-19-16(28-15)27-5-9-3-8-4-20(7(2)23)12-10(8)21(13(12)24)11(9)14(25)26;;/h8,10,12H,3-5H2,1-2H3,(H,25,26)(H,17,18,22);;/q;+1;-1/t8-,10-,12+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 447.47 g/mol, XLogP of -2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-8-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-acetyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173338845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).