(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide

C29H35BrN4O4S2 — CID 44581511

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide (PubChem CID 44581511) has the molecular formula C29H35BrN4O4S2 and a molecular weight of 647.66 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide
• PubChem CID: 44581511
• Molecular Formula: C29H35BrN4O4S2
• Molecular Weight: 647.66 g/mol
• Exact Mass: 646.13
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide
• SMILES: CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]2(C)CCCC2)c1.[Br-]
• InChI: InChI=1S/C29H35N4O4S2.BrH/c1-17-22(25(29(36)37)32-24(17)23(18(2)34)26(32)35)21-14-31-16-30(27(38-4)28(31)39-21)13-19-8-7-9-20(12-19)15-33(3)10-5-6-11-33;/h7-9,12,14,16-18,23-24,34H,5-6,10-11,13,15H2,1-4H3;1H/q+1;/p-1/t17-,18+,23+,24+;/m0./s1
• InChIKey: NLZRDVSYKKNIRD-PTSALGHHSA-M
• XLogP: -0.88
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide?

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide (CID 44581511) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide.

What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide?

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide is CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]2(C)CCCC2)c1.[Br-].

What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide?

The InChIKey is NLZRDVSYKKNIRD-PTSALGHHSA-M. The full InChI is InChI=1S/C29H35N4O4S2.BrH/c1-17-22(25(29(36)37)32-24(17)23(18(2)34)26(32)35)21-14-31-16-30(27(38-4)28(31)39-21)13-19-8-7-9-20(12-19)15-33(3)10-5-6-11-33;/h7-9,12,14,16-18,23-24,34H,5-6,10-11,13,15H2,1-4H3;1H/q+1;/p-1/t17-,18+,23+,24+;/m0./s1.

What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide?

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide has a molecular weight of 647.66 g/mol, XLogP of -0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide is sourced from PubChem (CID 44581511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).