prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H27N5O7S2 — CID 70362078

About prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70362078) has the molecular formula C25H27N5O7S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 70362078
• Molecular Formula: C25H27N5O7S2
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.14
• IUPAC Name: prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(COc3ccc(CSc4nnnn4C)cc3)S[C@H]12
• InChI: InChI=1S/C25H27N5O7S2/c1-5-11-34-23(32)20-18(39-22-19(21(31)30(20)22)15(3)37-25(33)35-12-6-2)13-36-17-9-7-16(8-10-17)14-38-24-26-27-28-29(24)4/h5-10,15,19,22H,1-2,11-14H2,3-4H3/t15-,19+,22-/m1/s1
• InChIKey: OYGPLRPDTFYBOD-QOEFQVSFSA-N
• XLogP: 3.08
• TPSA: 134.97 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70362078) is prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(COc3ccc(CSc4nnnn4C)cc3)S[C@H]12.

What is the InChIKey of prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is OYGPLRPDTFYBOD-QOEFQVSFSA-N. The full InChI is InChI=1S/C25H27N5O7S2/c1-5-11-34-23(32)20-18(39-22-19(21(31)30(20)22)15(3)37-25(33)35-12-6-2)13-36-17-9-7-16(8-10-17)14-38-24-26-27-28-29(24)4/h5-10,15,19,22H,1-2,11-14H2,3-4H3/t15-,19+,22-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 3.08, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70362078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).