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

C27H29N3O7S2 — CID 23387852

IUPAC1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1ncn2cc(C3=C(C(=O)OC(C)OC(=O)Oc4cc(C)ccc4C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
InChIInChI=1S/C27H29N3O7S2/c1-12-7-8-13(2)17(9-12)37-27(34)36-16(5)35-26(33)22-19(14(3)21-20(15(4)31)24(32)30(21)22)18-10-29-11-28-23(38-6)25(29)39-18/h7-11,14-16,20-21,31H,1-6H3/t14-,15+,16?,20+,21+/m0/s1
InChIKeyQLWBEHBXDVUKIY-FOCKJCKOSA-N
MW571.68 g/mol
LogP4.41
Rot. Bonds7

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

1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23387852) has the molecular formula C27H29N3O7S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23387852
Molecular FormulaC27H29N3O7S2
Molecular Weight571.68 g/mol
Exact Mass571.14
IUPAC Name1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1ncn2cc(C3=C(C(=O)OC(C)OC(=O)Oc4cc(C)ccc4C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
InChIInChI=1S/C27H29N3O7S2/c1-12-7-8-13(2)17(9-12)37-27(34)36-16(5)35-26(33)22-19(14(3)21-20(15(4)31)24(32)30(21)22)18-10-29-11-28-23(38-6)25(29)39-18/h7-11,14-16,20-21,31H,1-6H3/t14-,15+,16?,20+,21+/m0/s1
InChIKeyQLWBEHBXDVUKIY-FOCKJCKOSA-N
XLogP4.41
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[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-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23387852) is 1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[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-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[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-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1ncn2cc(C3=C(C(=O)OC(C)OC(=O)Oc4cc(C)ccc4C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12.
What is the InChIKey of 1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QLWBEHBXDVUKIY-FOCKJCKOSA-N. The full InChI is InChI=1S/C27H29N3O7S2/c1-12-7-8-13(2)17(9-12)37-27(34)36-16(5)35-26(33)22-19(14(3)21-20(15(4)31)24(32)30(21)22)18-10-29-11-28-23(38-6)25(29)39-18/h7-11,14-16,20-21,31H,1-6H3/t14-,15+,16?,20+,21+/m0/s1.
What are the key properties of 1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[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 571.68 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[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 23387852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).