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

C23H23N3O5S2 — CID 44581424

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-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+]1Cc1cccc(O)c1
InChIInChI=1S/C23H23N3O5S2/c1-11-16(19(23(30)31)26-18(11)17(12(2)27)20(26)29)15-9-25-10-24(21(32-3)22(25)33-15)8-13-5-4-6-14(28)7-13/h4-7,9-12,17-18,27H,8H2,1-3H3,(H-,28,30,31)/t11-,12+,17+,18+/m0/s1
InChIKeyCZGGXUXQVQDQAN-PCHOHSICSA-N
MW485.59 g/mol
LogP1.08
Rot. Bonds6

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 44581424) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID44581424
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-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+]1Cc1cccc(O)c1
InChIInChI=1S/C23H23N3O5S2/c1-11-16(19(23(30)31)26-18(11)17(12(2)27)20(26)29)15-9-25-10-24(21(32-3)22(25)33-15)8-13-5-4-6-14(28)7-13/h4-7,9-12,17-18,27H,8H2,1-3H3,(H-,28,30,31)/t11-,12+,17+,18+/m0/s1
InChIKeyCZGGXUXQVQDQAN-PCHOHSICSA-N
XLogP1.08
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-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 (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 44581424) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-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+]1Cc1cccc(O)c1.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CZGGXUXQVQDQAN-PCHOHSICSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-11-16(19(23(30)31)26-18(11)17(12(2)27)20(26)29)15-9-25-10-24(21(32-3)22(25)33-15)8-13-5-4-6-14(28)7-13/h4-7,9-12,17-18,27H,8H2,1-3H3,(H-,28,30,31)/t11-,12+,17+,18+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-hydroxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 44581424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).