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

C14H13F3N5NaO4S2 — CID 173338868

IUPACsodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESNc1nnc(C(S)C2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)C(F)(F)F)s1.[H-].[Na+]
InChIInChI=1S/C14H12F3N5O4S2.Na.H/c15-14(16,17)12(26)21-2-3-1-4(8(27)9-19-20-13(18)28-9)6(11(24)25)22-5(3)7(21)10(22)23;;/h3,5,7-8,27H,1-2H2,(H2,18,20)(H,24,25);;/q;+1;-1/t3-,5-,7+,8?;;/m1../s1
InChIKeyQLZKHGFBWBCWQF-DNTCZKRHSA-N
MW459.41 g/mol
LogP-2.45
Rot. Bonds3

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

sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173338868) has the molecular formula C14H13F3N5NaO4S2 and a molecular weight of 459.41 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173338868
Molecular FormulaC14H13F3N5NaO4S2
Molecular Weight459.41 g/mol
Exact Mass459.03
IUPAC Namesodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESNc1nnc(C(S)C2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)C(F)(F)F)s1.[H-].[Na+]
InChIInChI=1S/C14H12F3N5O4S2.Na.H/c15-14(16,17)12(26)21-2-3-1-4(8(27)9-19-20-13(18)28-9)6(11(24)25)22-5(3)7(21)10(22)23;;/h3,5,7-8,27H,1-2H2,(H2,18,20)(H,24,25);;/q;+1;-1/t3-,5-,7+,8?;;/m1../s1
InChIKeyQLZKHGFBWBCWQF-DNTCZKRHSA-N
XLogP-2.45
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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
sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173280732
sodium;(3S,6R,10R)-4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]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 173338932
sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173339023
sodium;(3S,6R,10R)-4-acetyl-8-[(5-methyl-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 173338806
(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
CID 67769260
sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-8-[(5-methyl-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 173338965
sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
CID 173280827
(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67769348
sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338833
(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70215919
ditert-butyl (3S,6R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate
CID 57159849

Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-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-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173338868) is sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-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-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-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-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is Nc1nnc(C(S)C2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)C(F)(F)F)s1.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is QLZKHGFBWBCWQF-DNTCZKRHSA-N. The full InChI is InChI=1S/C14H12F3N5O4S2.Na.H/c15-14(16,17)12(26)21-2-3-1-4(8(27)9-19-20-13(18)28-9)6(11(24)25)22-5(3)7(21)10(22)23;;/h3,5,7-8,27H,1-2H2,(H2,18,20)(H,24,25);;/q;+1;-1/t3-,5-,7+,8?;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 459.41 g/mol, XLogP of -2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173338868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).