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

C19H22N4O5S — CID 18395169

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

(4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 18395169) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 18395169
• Molecular Formula: C19H22N4O5S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.13
• IUPAC Name: (4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: Cc1sc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c1CNC=O
• InChI: InChI=1S/C19H22N4O5S/c1-9-12(17(19(27)28)23-16(9)15(10(2)25)18(23)26)5-21-6-14-22(8-21)13(4-20-7-24)11(3)29-14/h6-10,15-16,25H,4-5H2,1-3H3,(H-,20,24,27,28)/t9-,10+,15+,16+/m0/s1
• InChIKey: WDSWMHLNISPQEV-FVSZBFQWSA-N
• XLogP: -1.30
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 18395169) is (4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1sc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c1CNC=O.

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

The InChIKey is WDSWMHLNISPQEV-FVSZBFQWSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-9-12(17(19(27)28)23-16(9)15(10(2)25)18(23)26)5-21-6-14-22(8-21)13(4-20-7-24)11(3)29-14/h6-10,15-16,25H,4-5H2,1-3H3,(H-,20,24,27,28)/t9-,10+,15+,16+/m0/s1.

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

(4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 418.48 g/mol, XLogP of -1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 18395169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).