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

C28H31N3O9S2 — CID 23387850

IUPAC1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1cc(C)c(OC(=O)OC(C)OC(=O)C2=C(c3cn4cnc(S(C)(=O)=O)c4s3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)c(C)c1
InChIInChI=1S/C28H31N3O9S2/c1-12-8-13(2)23(14(3)9-12)40-28(35)39-17(6)38-27(34)22-19(15(4)21-20(16(5)32)25(33)31(21)22)18-10-30-11-29-24(26(30)41-18)42(7,36)37/h8-11,15-17,20-21,32H,1-7H3/t15-,16+,17?,20+,21+/m0/s1
InChIKeyKNFKPTWARSQETE-HIBCWGHESA-N
MW617.70 g/mol
LogP3.40
Rot. Bonds7

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

1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23387850) has the molecular formula C28H31N3O9S2 and a molecular weight of 617.70 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23387850
Molecular FormulaC28H31N3O9S2
Molecular Weight617.70 g/mol
Exact Mass617.15
IUPAC Name1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1cc(C)c(OC(=O)OC(C)OC(=O)C2=C(c3cn4cnc(S(C)(=O)=O)c4s3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)c(C)c1
InChIInChI=1S/C28H31N3O9S2/c1-12-8-13(2)23(14(3)9-12)40-28(35)39-17(6)38-27(34)22-19(15(4)21-20(16(5)32)25(33)31(21)22)18-10-30-11-29-24(26(30)41-18)42(7,36)37/h8-11,15-17,20-21,32H,1-7H3/t15-,16+,17?,20+,21+/m0/s1
InChIKeyKNFKPTWARSQETE-HIBCWGHESA-N
XLogP3.40
TPSA153.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23387850) is 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1cc(C)c(OC(=O)OC(C)OC(=O)C2=C(c3cn4cnc(S(C)(=O)=O)c4s3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)c(C)c1.
What is the InChIKey of 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KNFKPTWARSQETE-HIBCWGHESA-N. The full InChI is InChI=1S/C28H31N3O9S2/c1-12-8-13(2)23(14(3)9-12)40-28(35)39-17(6)38-27(34)22-19(15(4)21-20(16(5)32)25(33)31(21)22)18-10-30-11-29-24(26(30)41-18)42(7,36)37/h8-11,15-17,20-21,32H,1-7H3/t15-,16+,17?,20+,21+/m0/s1.
What are the key properties of 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 617.70 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23387850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).