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

C14H15N4NaO4S2 — CID 173338806

IUPACsodium;(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
SMILESCC(=O)N1C[C@H]2CC(Sc3nnc(C)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C14H14N4O4S2.Na.H/c1-5-15-16-14(23-5)24-8-3-7-4-17(6(2)19)11-9(7)18(12(11)20)10(8)13(21)22;;/h7,9,11H,3-4H2,1-2H3,(H,21,22);;/q;+1;-1/t7-,9-,11+;;/m1../s1
InChIKeyIKERUHIPEVHDKB-FPJGZEBKSA-N
MW390.42 g/mol
LogP-2.19
Rot. Bonds3

About 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

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 (PubChem CID 173338806) has the molecular formula C14H15N4NaO4S2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID173338806
Molecular FormulaC14H15N4NaO4S2
Molecular Weight390.42 g/mol
Exact Mass390.04
IUPAC Namesodium;(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
SMILESCC(=O)N1C[C@H]2CC(Sc3nnc(C)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C14H14N4O4S2.Na.H/c1-5-15-16-14(23-5)24-8-3-7-4-17(6(2)19)11-9(7)18(12(11)20)10(8)13(21)22;;/h7,9,11H,3-4H2,1-2H3,(H,21,22);;/q;+1;-1/t7-,9-,11+;;/m1../s1
InChIKeyIKERUHIPEVHDKB-FPJGZEBKSA-N
XLogP-2.19
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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)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-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@H]2CC(Sc3nnc(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)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is IKERUHIPEVHDKB-FPJGZEBKSA-N. The full InChI is InChI=1S/C14H14N4O4S2.Na.H/c1-5-15-16-14(23-5)24-8-3-7-4-17(6(2)19)11-9(7)18(12(11)20)10(8)13(21)22;;/h7,9,11H,3-4H2,1-2H3,(H,21,22);;/q;+1;-1/t7-,9-,11+;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 390.42 g/mol, XLogP of -2.19, 3 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)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173338806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).