1-(2-propan-2-ylphenoxy)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

C28H31N3O7S2 — CID 23387847

IUPAC1-(2-propan-2-ylphenoxy)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)Oc4ccccc4C(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
InChIInChI=1S/C28H31N3O7S2/c1-13(2)17-9-7-8-10-18(17)38-28(35)37-16(5)36-27(34)23-20(14(3)22-21(15(4)32)25(33)31(22)23)19-11-30-12-29-24(39-6)26(30)40-19/h7-16,21-22,32H,1-6H3/t14-,15+,16?,21+,22+/m0/s1
InChIKeyWUYKIOBVTZWKQY-PNZPBJCQSA-N
MW585.70 g/mol
LogP4.91
Rot. Bonds8

About 1-(2-propan-2-ylphenoxy)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-propan-2-ylphenoxy)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 23387847) has the molecular formula C28H31N3O7S2 and a molecular weight of 585.70 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenoxy)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-propan-2-ylphenoxy)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 CID23387847
Molecular FormulaC28H31N3O7S2
Molecular Weight585.70 g/mol
Exact Mass585.16
IUPAC Name1-(2-propan-2-ylphenoxy)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)Oc4ccccc4C(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
InChIInChI=1S/C28H31N3O7S2/c1-13(2)17-9-7-8-10-18(17)38-28(35)37-16(5)36-27(34)23-20(14(3)22-21(15(4)32)25(33)31(22)23)19-11-30-12-29-24(39-6)26(30)40-19/h7-16,21-22,32H,1-6H3/t14-,15+,16?,21+,22+/m0/s1
InChIKeyWUYKIOBVTZWKQY-PNZPBJCQSA-N
XLogP4.91
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 54.91
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-propan-2-ylphenoxy)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-propan-2-ylphenoxy)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 23387847) is 1-(2-propan-2-ylphenoxy)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-propan-2-ylphenoxy)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-propan-2-ylphenoxy)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)Oc4ccccc4C(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12.
What is the InChIKey of 1-(2-propan-2-ylphenoxy)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 WUYKIOBVTZWKQY-PNZPBJCQSA-N. The full InChI is InChI=1S/C28H31N3O7S2/c1-13(2)17-9-7-8-10-18(17)38-28(35)37-16(5)36-27(34)23-20(14(3)22-21(15(4)32)25(33)31(22)23)19-11-30-12-29-24(39-6)26(30)40-19/h7-16,21-22,32H,1-6H3/t14-,15+,16?,21+,22+/m0/s1.
What are the key properties of 1-(2-propan-2-ylphenoxy)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-propan-2-ylphenoxy)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 585.70 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylphenoxy)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 23387847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).