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

C30H30BrN5O6S2 — CID 160557353

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

(4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide (PubChem CID 160557353) has the molecular formula C30H30BrN5O6S2 and a molecular weight of 700.64 g/mol. Its IUPAC name is (4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide
• PubChem CID: 160557353
• Molecular Formula: C30H30BrN5O6S2
• Molecular Weight: 700.64 g/mol
• Exact Mass: 699.08
• IUPAC Name: (4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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+]1C(C)c1cc(O)cc(-[n+]2cccc(C(N)=O)c2)c1.[Br-]
• InChI: InChI=1S/C30H29N5O6S2.BrH/c1-14-22(25(30(40)41)35-24(14)23(16(3)36)27(35)39)21-12-33-13-34(29(42-4)28(33)43-21)15(2)18-8-19(10-20(37)9-18)32-7-5-6-17(11-32)26(31)38;/h5-16,23-24,36H,1-4H3,(H2-2,31,37,38,40,41);1H/t14-,15?,16+,23+,24+;/m0./s1
• InChIKey: QYVZEDUNTIWZMF-PGLNKXSHSA-N
• XLogP: -1.98
• TPSA: 156.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.64
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide (CID 160557353) is (4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide.

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

The canonical SMILES for (4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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+]1C(C)c1cc(O)cc(-[n+]2cccc(C(N)=O)c2)c1.[Br-].

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

The InChIKey is QYVZEDUNTIWZMF-PGLNKXSHSA-N. The full InChI is InChI=1S/C30H29N5O6S2.BrH/c1-14-22(25(30(40)41)35-24(14)23(16(3)36)27(35)39)21-12-33-13-34(29(42-4)28(33)43-21)15(2)18-8-19(10-20(37)9-18)32-7-5-6-17(11-32)26(31)38;/h5-16,23-24,36H,1-4H3,(H2-2,31,37,38,40,41);1H/t14-,15?,16+,23+,24+;/m0./s1.

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

(4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide has a molecular weight of 700.64 g/mol, XLogP of -1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide is sourced from PubChem (CID 160557353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).