(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N8O3S2 — CID 70472431

About (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70472431) has the molecular formula C16H18N8O3S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70472431
• Molecular Formula: C16H18N8O3S2
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.09
• IUPAC Name: (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCc1cnc(NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)[nH]1
• InChI: InChI=1S/C16H18N8O3S2/c1-3-4-9-5-17-15(18-9)19-10-12(25)24-11(14(26)27)8(6-28-13(10)24)7-29-16-20-21-22-23(16)2/h3,5,10,13H,1,4,6-7H2,2H3,(H,26,27)(H2,17,18,19)/t10?,13-/m1/s1
• InChIKey: KDYFBYMWNMRNSY-JLOHTSLTSA-N
• XLogP: 0.49
• TPSA: 141.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70472431) is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCc1cnc(NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)[nH]1.

What is the InChIKey of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KDYFBYMWNMRNSY-JLOHTSLTSA-N. The full InChI is InChI=1S/C16H18N8O3S2/c1-3-4-9-5-17-15(18-9)19-10-12(25)24-11(14(26)27)8(6-28-13(10)24)7-29-16-20-21-22-23(16)2/h3,5,10,13H,1,4,6-7H2,2H3,(H,26,27)(H2,17,18,19)/t10?,13-/m1/s1.

What are the key properties of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(5-prop-2-enyl-1H-imidazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70472431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).