prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H31ClN4O6S2 — CID 131722367

About prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131722367) has the molecular formula C27H31ClN4O6S2 and a molecular weight of 607.15 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 131722367
• Molecular Formula: C27H31ClN4O6S2
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.14
• IUPAC Name: prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(S[C@H]2C[C@@H](Cc3cn4c(Cl)ncc4s3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C27H31ClN4O6S2/c1-5-7-37-25(35)22-23(14(3)21-20(15(4)33)24(34)32(21)22)40-18-10-16(30(12-18)27(36)38-8-6-2)9-17-13-31-19(39-17)11-29-26(31)28/h5-6,11,13-16,18,20-21,33H,1-2,7-10,12H2,3-4H3/t14-,15-,16-,18+,20-,21-/m1/s1
• InChIKey: IVSJKHRDLITWLV-IHGDBQQHSA-N
• XLogP: 3.89
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.15
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
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 prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131722367) is prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(S[C@H]2C[C@@H](Cc3cn4c(Cl)ncc4s3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is IVSJKHRDLITWLV-IHGDBQQHSA-N. The full InChI is InChI=1S/C27H31ClN4O6S2/c1-5-7-37-25(35)22-23(14(3)21-20(15(4)33)24(34)32(21)22)40-18-10-16(30(12-18)27(36)38-8-6-2)9-17-13-31-19(39-17)11-29-26(31)28/h5-6,11,13-16,18,20-21,33H,1-2,7-10,12H2,3-4H3/t14-,15-,16-,18+,20-,21-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 607.15 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 131722367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).