(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride

C26H33ClN4O6S3 — CID 159449723

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride (PubChem CID 159449723) has the molecular formula C26H33ClN4O6S3 and a molecular weight of 629.23 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
• PubChem CID: 159449723
• Molecular Formula: C26H33ClN4O6S3
• Molecular Weight: 629.23 g/mol
• Exact Mass: 628.13
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(C[N+]56CC[N+](CS(C)(=O)=O)(CC5)CC6)ccc4s3)[C@H](C)[C@H]12.[Cl-]
• InChI: InChI=1S/C26H33N4O6S3.ClH/c1-15-21-20(16(2)31)24(32)28(21)22(25(33)34)23(15)38-26-27-18-12-17(4-5-19(18)37-26)13-29-6-9-30(10-7-29,11-8-29)14-39(3,35)36;/h4-5,12,15-16,20-21,31H,6-11,13-14H2,1-3H3;1H/q+1;/p-1/t15-,16-,20-,21-,29?,30?;/m1./s1
• InChIKey: LTFGJPVWINNXOC-ZINMDMKWSA-M
• XLogP: -2.63
• TPSA: 127.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.23
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride (CID 159449723) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(C[N+]56CC[N+](CS(C)(=O)=O)(CC5)CC6)ccc4s3)[C@H](C)[C@H]12.[Cl-].

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The InChIKey is LTFGJPVWINNXOC-ZINMDMKWSA-M. The full InChI is InChI=1S/C26H33N4O6S3.ClH/c1-15-21-20(16(2)31)24(32)28(21)22(25(33)34)23(15)38-26-27-18-12-17(4-5-19(18)37-26)13-29-6-9-30(10-7-29,11-8-29)14-39(3,35)36;/h4-5,12,15-16,20-21,31H,6-11,13-14H2,1-3H3;1H/q+1;/p-1/t15-,16-,20-,21-,29?,30?;/m1./s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride has a molecular weight of 629.23 g/mol, XLogP of -2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride is sourced from PubChem (CID 159449723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).