iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H17IN4O7S — CID 18600950

About iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 18600950) has the molecular formula C14H17IN4O7S and a molecular weight of 512.28 g/mol. Its IUPAC name is iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 18600950
• Molecular Formula: C14H17IN4O7S
• Molecular Weight: 512.28 g/mol
• Exact Mass: 511.99
• IUPAC Name: iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)OCI)N3C(=O)C[C@@H]3S2(=O)=O)nn1
• InChI: InChI=1S/C14H17IN4O7S/c1-3-25-12(21)8-5-18(17-16-8)6-14(2)11(13(22)26-7-15)19-9(20)4-10(19)27(14,23)24/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11-,14-/m0/s1
• InChIKey: LXRDBALJONDPAT-MJVIPROJSA-N
• XLogP: -0.50
• TPSA: 137.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.28
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 18600950) is iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)OCI)N3C(=O)C[C@@H]3S2(=O)=O)nn1.

What is the InChIKey of iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is LXRDBALJONDPAT-MJVIPROJSA-N. The full InChI is InChI=1S/C14H17IN4O7S/c1-3-25-12(21)8-5-18(17-16-8)6-14(2)11(13(22)26-7-15)19-9(20)4-10(19)27(14,23)24/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11-,14-/m0/s1.

What are the key properties of iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 512.28 g/mol, XLogP of -0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iodomethyl (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 18600950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).