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

C22H25N3O9S2 — CID 70173063

IUPAC(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1nc(S(C)(=O)=O)c2sc(C3=C(C(=O)OCC4OC(=O)OC4C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12
InChIInChI=1S/C22H25N3O9S2/c1-8-14(13-6-24-11(4)23-18(20(24)35-13)36(5,30)31)17(25-16(8)15(9(2)26)19(25)27)21(28)32-7-12-10(3)33-22(29)34-12/h6,8-10,12,15-16,26H,7H2,1-5H3/t8-,9+,10?,12?,15+,16+/m0/s1
InChIKeyVRNKMFYEMLKMAV-DOUWKLMESA-N
MW539.59 g/mol
LogP1.14
Rot. Bonds6

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

(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70173063) has the molecular formula C22H25N3O9S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-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 Name(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70173063
Molecular FormulaC22H25N3O9S2
Molecular Weight539.59 g/mol
Exact Mass539.10
IUPAC Name(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1nc(S(C)(=O)=O)c2sc(C3=C(C(=O)OCC4OC(=O)OC4C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12
InChIInChI=1S/C22H25N3O9S2/c1-8-14(13-6-24-11(4)23-18(20(24)35-13)36(5,30)31)17(25-16(8)15(9(2)26)19(25)27)21(28)32-7-12-10(3)33-22(29)34-12/h6,8-10,12,15-16,26H,7H2,1-5H3/t8-,9+,10?,12?,15+,16+/m0/s1
InChIKeyVRNKMFYEMLKMAV-DOUWKLMESA-N
XLogP1.14
TPSA153.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-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 (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70173063) is (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-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 (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-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 (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1nc(S(C)(=O)=O)c2sc(C3=C(C(=O)OCC4OC(=O)OC4C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-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 VRNKMFYEMLKMAV-DOUWKLMESA-N. The full InChI is InChI=1S/C22H25N3O9S2/c1-8-14(13-6-24-11(4)23-18(20(24)35-13)36(5,30)31)17(25-16(8)15(9(2)26)19(25)27)21(28)32-7-12-10(3)33-22(29)34-12/h6,8-10,12,15-16,26H,7H2,1-5H3/t8-,9+,10?,12?,15+,16+/m0/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-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 539.59 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-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 70173063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).