2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H17Cl3N10O4S2 — CID 54123985

About 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54123985) has the molecular formula C15H17Cl3N10O4S2 and a molecular weight of 571.86 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54123985
• Molecular Formula: C15H17Cl3N10O4S2
• Molecular Weight: 571.86 g/mol
• Exact Mass: 569.99
• IUPAC Name: 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Cn1nnnc1SCC1(C)S[C@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C15H17Cl3N10O4S2/c1-14(5-33-13-21-23-24-26(13)2)9(12(31)32-4-15(16,17)18)28-10(30)8(11(28)34-14)20-7(29)3-27-6-19-22-25-27/h6,8-9,11H,3-5H2,1-2H3,(H,20,29)/t8?,9?,11-,14?/m0/s1
• InChIKey: NPRNDCYLYJLXDQ-NSILSGHOSA-N
• XLogP: -0.57
• TPSA: 162.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.86
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54123985) is 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cn1nnnc1SCC1(C)S[C@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is NPRNDCYLYJLXDQ-NSILSGHOSA-N. The full InChI is InChI=1S/C15H17Cl3N10O4S2/c1-14(5-33-13-21-23-24-26(13)2)9(12(31)32-4-15(16,17)18)28-10(30)8(11(28)34-14)20-7(29)3-27-6-19-22-25-27/h6,8-9,11H,3-5H2,1-2H3,(H,20,29)/t8?,9?,11-,14?/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 571.86 g/mol, XLogP of -0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54123985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).