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

C22H24N4O9S2 — CID 23388010

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1oc(=O)oc1COC(=O)C1=C(c2cn3cnc(S(=O)(=O)N(C)C)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C22H24N4O9S2/c1-9-14(13-6-25-8-23-18(20(25)36-13)37(31,32)24(4)5)17(26-16(9)15(10(2)27)19(26)28)21(29)33-7-12-11(3)34-22(30)35-12/h6,8-10,15-16,27H,7H2,1-5H3/t9-,10+,15+,16+/m0/s1
InChIKeySVEIPQBENXDDSD-FVSZBFQWSA-N
MW552.59 g/mol
LogP0.81
Rot. Bonds7

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23388010) has the molecular formula C22H24N4O9S2 and a molecular weight of 552.59 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23388010
Molecular FormulaC22H24N4O9S2
Molecular Weight552.59 g/mol
Exact Mass552.10
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1oc(=O)oc1COC(=O)C1=C(c2cn3cnc(S(=O)(=O)N(C)C)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C22H24N4O9S2/c1-9-14(13-6-25-8-23-18(20(25)36-13)37(31,32)24(4)5)17(26-16(9)15(10(2)27)19(26)28)21(29)33-7-12-11(3)34-22(30)35-12/h6,8-10,15-16,27H,7H2,1-5H3/t9-,10+,15+,16+/m0/s1
InChIKeySVEIPQBENXDDSD-FVSZBFQWSA-N
XLogP0.81
TPSA164.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23388010) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1oc(=O)oc1COC(=O)C1=C(c2cn3cnc(S(=O)(=O)N(C)C)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SVEIPQBENXDDSD-FVSZBFQWSA-N. The full InChI is InChI=1S/C22H24N4O9S2/c1-9-14(13-6-25-8-23-18(20(25)36-13)37(31,32)24(4)5)17(26-16(9)15(10(2)27)19(26)28)21(29)33-7-12-11(3)34-22(30)35-12/h6,8-10,15-16,27H,7H2,1-5H3/t9-,10+,15+,16+/m0/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 0.81, 7 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-dioxol-4-yl)methyl (4S,5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23388010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).