(4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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

C23H24N4O4S2 — CID 44581461

IUPAC(4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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+]1Cc1cccc(N)c1
InChIInChI=1S/C23H24N4O4S2/c1-11-16(19(23(30)31)27-18(11)17(12(2)28)20(27)29)15-9-26-10-25(21(32-3)22(26)33-15)8-13-5-4-6-14(24)7-13/h4-7,9-12,17-18,28H,8,24H2,1-3H3/t11-,12+,17+,18+/m0/s1
InChIKeyRCUUFPZHAVINMW-PCHOHSICSA-N
MW484.60 g/mol
LogP0.96
Rot. Bonds6

About (4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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-[(3-aminophenyl)methyl]-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 44581461) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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-[(3-aminophenyl)methyl]-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 CID44581461
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC Name(4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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+]1Cc1cccc(N)c1
InChIInChI=1S/C23H24N4O4S2/c1-11-16(19(23(30)31)27-18(11)17(12(2)28)20(27)29)15-9-26-10-25(21(32-3)22(26)33-15)8-13-5-4-6-14(24)7-13/h4-7,9-12,17-18,28H,8,24H2,1-3H3/t11-,12+,17+,18+/m0/s1
InChIKeyRCUUFPZHAVINMW-PCHOHSICSA-N
XLogP0.96
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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 with MolForge

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Related Compounds

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide
CID 44581511
(4S,5R,6S)-3-[6-[[3-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-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 154427589
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(thiophen-2-ylmethyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91055221
(4S,5R,6S)-3-[6-[1-[3-(3-carbamoylpyridin-1-ium-1-yl)-5-hydroxyphenyl]ethyl]-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 bromide
CID 160557353
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-propanoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23698547
(4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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;trifluoromethanesulfonate
CID 131737425
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(2,2,2-trifluoroacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23698551
sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]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 131724312
benzoyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388013
(4S,5R,6S)-3-(5-chloro-7-methylsulfanylimidazo[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-carboxylic acid
CID 20611211
(4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12069995
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20612241

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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-[(3-aminophenyl)methyl]-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 44581461) is (4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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-[(3-aminophenyl)methyl]-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-[(3-aminophenyl)methyl]-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+]1Cc1cccc(N)c1.
What is the InChIKey of (4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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 RCUUFPZHAVINMW-PCHOHSICSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-11-16(19(23(30)31)27-18(11)17(12(2)28)20(27)29)15-9-26-10-25(21(32-3)22(26)33-15)8-13-5-4-6-14(24)7-13/h4-7,9-12,17-18,28H,8,24H2,1-3H3/t11-,12+,17+,18+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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-[(3-aminophenyl)methyl]-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 484.60 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[6-[(3-aminophenyl)methyl]-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 44581461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).