sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N7NaO4S2 — CID 173446414

About sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173446414) has the molecular formula C16H18N7NaO4S2 and a molecular weight of 459.49 g/mol. Its IUPAC name is sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173446414
• Molecular Formula: C16H18N7NaO4S2
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.08
• IUPAC Name: sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3cccc3)C2SC1.[H-].[Na+]
• InChI: InChI=1S/C16H17N7O4S2.Na.H/c1-21-16(18-19-20-21)29-8-9-7-28-14-11(13(25)23(14)12(9)15(26)27)17-10(24)6-22-4-2-3-5-22;;/h2-5,11,14H,6-8H2,1H3,(H,17,24)(H,26,27);;/q;+1;-1
• InChIKey: VRLQANCZKNCXGB-UHFFFAOYSA-N
• XLogP: -3.34
• TPSA: 135.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173446414) is sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3cccc3)C2SC1.[H-].[Na+].

What is the InChIKey of sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VRLQANCZKNCXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O4S2.Na.H/c1-21-16(18-19-20-21)29-8-9-7-28-14-11(13(25)23(14)12(9)15(26)27)17-10(24)6-22-4-2-3-5-22;;/h2-5,11,14H,6-8H2,1H3,(H,17,24)(H,26,27);;/q;+1;-1.

What are the key properties of sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 459.49 g/mol, XLogP of -3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173446414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).