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

C23H23N3O4S2 — CID 44581422

IUPAC(4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1
InChIInChI=1S/C23H23N3O4S2/c1-12-16(19(23(29)30)26-18(12)17(13(2)27)20(26)28)15-10-25-11-24(21(31-3)22(25)32-15)9-14-7-5-4-6-8-14/h4-8,10-13,17-18,27H,9H2,1-3H3/t12-,13+,17+,18+/m0/s1
InChIKeyHIZKHUYQODVMDE-QIZIZJAASA-N
MW469.59 g/mol
LogP1.38
Rot. Bonds6

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

(4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 44581422) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID44581422
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name(4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1
InChIInChI=1S/C23H23N3O4S2/c1-12-16(19(23(29)30)26-18(12)17(13(2)27)20(26)28)15-10-25-11-24(21(31-3)22(25)32-15)9-14-7-5-4-6-8-14/h4-8,10-13,17-18,27H,9H2,1-3H3/t12-,13+,17+,18+/m0/s1
InChIKeyHIZKHUYQODVMDE-QIZIZJAASA-N
XLogP1.38
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 44581422) is (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-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 (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1.
What is the InChIKey of (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is HIZKHUYQODVMDE-QIZIZJAASA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-12-16(19(23(29)30)26-18(12)17(13(2)27)20(26)28)15-10-25-11-24(21(31-3)22(25)32-15)9-14-7-5-4-6-8-14/h4-8,10-13,17-18,27H,9H2,1-3H3/t12-,13+,17+,18+/m0/s1.
What are the key properties of (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-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 469.59 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-(6-benzyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-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 44581422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).