(5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H22N4O6S3 — CID 154428947

About (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154428947) has the molecular formula C23H22N4O6S3 and a molecular weight of 546.65 g/mol. Its IUPAC name is (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 154428947
• Molecular Formula: C23H22N4O6S3
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.07
• IUPAC Name: (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CSc1ncn2c(SC)c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3Cc3ccc([N+](=O)[O-])cc3)sc12
• InChI: InChI=1S/C23H22N4O6S3/c1-10(28)14-16-13(8-11-4-6-12(7-5-11)27(32)33)15(17(23(30)31)26(16)20(14)29)18-21(35-3)25-9-24-19(34-2)22(25)36-18/h4-7,9-10,13-14,16,28H,8H2,1-3H3,(H,30,31)/t10-,13?,14-,16-/m1/s1
• InChIKey: BHXAEHQQGBRWAB-KOTQJREHSA-N
• XLogP: 3.62
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154428947) is (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSc1ncn2c(SC)c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3Cc3ccc([N+](=O)[O-])cc3)sc12.

What is the InChIKey of (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is BHXAEHQQGBRWAB-KOTQJREHSA-N. The full InChI is InChI=1S/C23H22N4O6S3/c1-10(28)14-16-13(8-11-4-6-12(7-5-11)27(32)33)15(17(23(30)31)26(16)20(14)29)18-21(35-3)25-9-24-19(34-2)22(25)36-18/h4-7,9-10,13-14,16,28H,8H2,1-3H3,(H,30,31)/t10-,13?,14-,16-/m1/s1.

What are the key properties of (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154428947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).