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

C24H24N4O8S3 — CID 154428921

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

(4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154428921) has the molecular formula C24H24N4O8S3 and a molecular weight of 592.68 g/mol. Its IUPAC name is (4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 154428921
• Molecular Formula: C24H24N4O8S3
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.08
• IUPAC Name: (4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4c(S(C)=O)nc(S(C)=O)c4s3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12
• InChI: InChI=1S/C24H24N4O8S3/c1-11(29)15-18-24(2,9-12-5-7-13(8-6-12)28(33)34)16(17(22(31)32)27(18)20(15)30)14-10-26-21(37-14)19(38(3)35)25-23(26)39(4)36/h5-8,10-11,15,18,29H,9H2,1-4H3,(H,31,32)/t11-,15-,18-,24+,38?,39?/m1/s1
• InChIKey: KYXVXQIYTBKPMT-SWLFOIEHSA-N
• XLogP: 2.04
• TPSA: 172.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	2.04
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 (4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154428921) is (4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4c(S(C)=O)nc(S(C)=O)c4s3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12.

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

The InChIKey is KYXVXQIYTBKPMT-SWLFOIEHSA-N. The full InChI is InChI=1S/C24H24N4O8S3/c1-11(29)15-18-24(2,9-12-5-7-13(8-6-12)28(33)34)16(17(22(31)32)27(18)20(15)30)14-10-26-21(37-14)19(38(3)35)25-23(26)39(4)36/h5-8,10-11,15,18,29H,9H2,1-4H3,(H,31,32)/t11-,15-,18-,24+,38?,39?/m1/s1.

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

(4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 592.68 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[5,7-bis(methylsulfinyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154428921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).