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

C16H17N4NaO6S2 — CID 23698580

IUPACsodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(S(=O)(=O)N(C)C)c4s3)C[C@H]12.[Na+]
InChIInChI=1S/C16H18N4O6S2.Na/c1-7(21)11-9-4-8(12(16(23)24)20(9)14(11)22)10-5-19-6-17-13(15(19)27-10)28(25,26)18(2)3;/h5-7,9,11,21H,4H2,1-3H3,(H,23,24);/q;+1/p-1/t7-,9-,11-;/m1./s1
InChIKeyLOSKQGQMXDEQHW-WJIFXGNXSA-M
MW448.46 g/mol
LogP-4.28
Rot. Bonds5

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

sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23698580) has the molecular formula C16H17N4NaO6S2 and a molecular weight of 448.46 g/mol. Its IUPAC name is sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23698580
Molecular FormulaC16H17N4NaO6S2
Molecular Weight448.46 g/mol
Exact Mass448.05
IUPAC Namesodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(S(=O)(=O)N(C)C)c4s3)C[C@H]12.[Na+]
InChIInChI=1S/C16H18N4O6S2.Na/c1-7(21)11-9-4-8(12(16(23)24)20(9)14(11)22)10-5-19-6-17-13(15(19)27-10)28(25,26)18(2)3;/h5-7,9,11,21H,4H2,1-3H3,(H,23,24);/q;+1/p-1/t7-,9-,11-;/m1./s1
InChIKeyLOSKQGQMXDEQHW-WJIFXGNXSA-M
XLogP-4.28
TPSA135.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 5-4.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-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 sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23698580) is sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(S(=O)(=O)N(C)C)c4s3)C[C@H]12.[Na+].
What is the InChIKey of sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LOSKQGQMXDEQHW-WJIFXGNXSA-M. The full InChI is InChI=1S/C16H18N4O6S2.Na/c1-7(21)11-9-4-8(12(16(23)24)20(9)14(11)22)10-5-19-6-17-13(15(19)27-10)28(25,26)18(2)3;/h5-7,9,11,21H,4H2,1-3H3,(H,23,24);/q;+1/p-1/t7-,9-,11-;/m1./s1.
What are the key properties of sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 448.46 g/mol, XLogP of -4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-[7-(dimethylsulfamoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23698580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).