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

C13H14F3N6NaO5S2 — CID 173338870

IUPACsodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3S(=O)(=O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C13H13F3N6O5S2.Na.H/c1-20-12(17-18-19-20)28-4-6-2-5-3-21(29(26,27)13(14,15)16)9-7(5)22(10(9)23)8(6)11(24)25;;/h5,7,9H,2-4H2,1H3,(H,24,25);;/q;+1;-1/t5-,7-,9+;;/m1../s1
InChIKeyKUFIJGCTHVLNSE-FIWJCSLXSA-N
MW478.41 g/mol
LogP-3.48
Rot. Bonds5

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

sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 173338870) has the molecular formula C13H14F3N6NaO5S2 and a molecular weight of 478.41 g/mol. Its IUPAC name is sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID173338870
Molecular FormulaC13H14F3N6NaO5S2
Molecular Weight478.41 g/mol
Exact Mass478.03
IUPAC Namesodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3S(=O)(=O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C13H13F3N6O5S2.Na.H/c1-20-12(17-18-19-20)28-4-6-2-5-3-21(29(26,27)13(14,15)16)9-7(5)22(10(9)23)8(6)11(24)25;;/h5,7,9H,2-4H2,1H3,(H,24,25);;/q;+1;-1/t5-,7-,9+;;/m1../s1
InChIKeyKUFIJGCTHVLNSE-FIWJCSLXSA-N
XLogP-3.48
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 5-3.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67768929
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
sodium;hydride;(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173000812
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56638566
sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338890
(6R,7R)-7-acetamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12849600
(3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67769595
(6S,7R)-7-[acetyl(bromo)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88743066
(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67769371
sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338850

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 173338870) is sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3S(=O)(=O)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is KUFIJGCTHVLNSE-FIWJCSLXSA-N. The full InChI is InChI=1S/C13H13F3N6O5S2.Na.H/c1-20-12(17-18-19-20)28-4-6-2-5-3-21(29(26,27)13(14,15)16)9-7(5)22(10(9)23)8(6)11(24)25;;/h5,7,9H,2-4H2,1H3,(H,24,25);;/q;+1;-1/t5-,7-,9+;;/m1../s1.
What are the key properties of sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 478.41 g/mol, XLogP of -3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 173338870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).