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

C17H16N3NaO5S — CID 23698575

IUPACsodium (5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)c1nc(C)n2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)sc12.[Na+]
InChIInChI=1S/C17H17N3O5S.Na/c1-6(21)12-10-4-9(14(17(24)25)20(10)15(12)23)11-5-19-8(3)18-13(7(2)22)16(19)26-11;/h5-6,10,12,21H,4H2,1-3H3,(H,24,25);/q;+1/p-1/t6-,10-,12-;/m1./s1
InChIKeyLZLHVPZDZARVJP-CWCIVXGISA-M
MW397.39 g/mol
LogP-3.02
Rot. Bonds4

About sodium (5R,6S)-3-(7-acetyl-5-methylimidazo[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-acetyl-5-methylimidazo[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 23698575) has the molecular formula C17H16N3NaO5S and a molecular weight of 397.39 g/mol. Its IUPAC name is sodium (5R,6S)-3-(7-acetyl-5-methylimidazo[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-acetyl-5-methylimidazo[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 CID23698575
Molecular FormulaC17H16N3NaO5S
Molecular Weight397.39 g/mol
Exact Mass397.07
IUPAC Namesodium (5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)c1nc(C)n2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)sc12.[Na+]
InChIInChI=1S/C17H17N3O5S.Na/c1-6(21)12-10-4-9(14(17(24)25)20(10)15(12)23)11-5-19-8(3)18-13(7(2)22)16(19)26-11;/h5-6,10,12,21H,4H2,1-3H3,(H,24,25);/q;+1/p-1/t6-,10-,12-;/m1./s1
InChIKeyLZLHVPZDZARVJP-CWCIVXGISA-M
XLogP-3.02
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 5-3.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium (5R,6S)-3-(7-acetyl-5-methylimidazo[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-acetyl-5-methylimidazo[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-acetyl-5-methylimidazo[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 23698575) is sodium (5R,6S)-3-(7-acetyl-5-methylimidazo[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-acetyl-5-methylimidazo[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-acetyl-5-methylimidazo[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 CC(=O)c1nc(C)n2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)sc12.[Na+].
What is the InChIKey of sodium (5R,6S)-3-(7-acetyl-5-methylimidazo[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 LZLHVPZDZARVJP-CWCIVXGISA-M. The full InChI is InChI=1S/C17H17N3O5S.Na/c1-6(21)12-10-4-9(14(17(24)25)20(10)15(12)23)11-5-19-8(3)18-13(7(2)22)16(19)26-11;/h5-6,10,12,21H,4H2,1-3H3,(H,24,25);/q;+1/p-1/t6-,10-,12-;/m1./s1.
What are the key properties of sodium (5R,6S)-3-(7-acetyl-5-methylimidazo[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-acetyl-5-methylimidazo[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 397.39 g/mol, XLogP of -3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-(7-acetyl-5-methylimidazo[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 23698575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).