1-(2,6-dimethylphenoxy)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

C27H29N3O9S2 — CID 23387853

IUPAC1-(2,6-dimethylphenoxy)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
SMILESCc1cccc(C)c1OC(=O)OC(C)OC(=O)C1=C(c2cn3cnc(S(C)(=O)=O)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C27H29N3O9S2/c1-12-8-7-9-13(2)22(12)39-27(34)38-16(5)37-26(33)21-18(14(3)20-19(15(4)31)24(32)30(20)21)17-10-29-11-28-23(25(29)40-17)41(6,35)36/h7-11,14-16,19-20,31H,1-6H3/t14-,15+,16?,19+,20+/m0/s1
InChIKeyOJOWMDRKFGOYOE-VHEJKYQMSA-N
MW603.68 g/mol
LogP3.09
Rot. Bonds7

About 1-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)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 23387853) has the molecular formula C27H29N3O9S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)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 CID23387853
Molecular FormulaC27H29N3O9S2
Molecular Weight603.68 g/mol
Exact Mass603.13
IUPAC Name1-(2,6-dimethylphenoxy)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
SMILESCc1cccc(C)c1OC(=O)OC(C)OC(=O)C1=C(c2cn3cnc(S(C)(=O)=O)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C27H29N3O9S2/c1-12-8-7-9-13(2)22(12)39-27(34)38-16(5)37-26(33)21-18(14(3)20-19(15(4)31)24(32)30(20)21)17-10-29-11-28-23(25(29)40-17)41(6,35)36/h7-11,14-16,19-20,31H,1-6H3/t14-,15+,16?,19+,20+/m0/s1
InChIKeyOJOWMDRKFGOYOE-VHEJKYQMSA-N
XLogP3.09
TPSA153.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 53.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)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 23387853) is 1-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)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 Cc1cccc(C)c1OC(=O)OC(C)OC(=O)C1=C(c2cn3cnc(S(C)(=O)=O)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of 1-(2,6-dimethylphenoxy)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 OJOWMDRKFGOYOE-VHEJKYQMSA-N. The full InChI is InChI=1S/C27H29N3O9S2/c1-12-8-7-9-13(2)22(12)39-27(34)38-16(5)37-26(33)21-18(14(3)20-19(15(4)31)24(32)30(20)21)17-10-29-11-28-23(25(29)40-17)41(6,35)36/h7-11,14-16,19-20,31H,1-6H3/t14-,15+,16?,19+,20+/m0/s1.
What are the key properties of 1-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)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 603.68 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)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 23387853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).