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

C17H18N7NaO4S4 — CID 173338932

About 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

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 (PubChem CID 173338932) has the molecular formula C17H18N7NaO4S4 and a molecular weight of 535.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 173338932
• Molecular Formula: C17H18N7NaO4S4
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.02
• IUPAC Name: 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
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)CSc2nnc(N)s2)s1.[H-].[Na+]
• InChI: InChI=1S/C17H17N7O4S4.Na.H/c1-6-19-21-16(31-6)29-4-8-2-7-3-23(9(25)5-30-17-22-20-15(18)32-17)12-10(7)24(13(12)26)11(8)14(27)28;;/h7,10,12H,2-5H2,1H3,(H2,18,20)(H,27,28);;/q;+1;-1/t7-,10-,12+;;/m1../s1
• InChIKey: PLDGJZPMIZYHRY-LUKAAIMXSA-N
• XLogP: -1.94
• TPSA: 155.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)CSc2nnc(N)s2)s1.[H-].[Na+].

What is the InChIKey of 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?

The InChIKey is PLDGJZPMIZYHRY-LUKAAIMXSA-N. The full InChI is InChI=1S/C17H17N7O4S4.Na.H/c1-6-19-21-16(31-6)29-4-8-2-7-3-23(9(25)5-30-17-22-20-15(18)32-17)12-10(7)24(13(12)26)11(8)14(27)28;;/h7,10,12H,2-5H2,1H3,(H2,18,20)(H,27,28);;/q;+1;-1/t7-,10-,12+;;/m1../s1.

What are the key properties of 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?

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 has a molecular weight of 535.63 g/mol, XLogP of -1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 173338932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).