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

C18H20N4O5S — CID 18395147

IUPAC(4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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(C[n+]3cc4sc(CNC=O)cn4c3)[C@H](C)[C@H]12
InChIInChI=1S/C18H20N4O5S/c1-9-12(16(18(26)27)22-15(9)14(10(2)24)17(22)25)5-20-6-13-21(8-20)4-11(28-13)3-19-7-23/h4,6-10,14-15,24H,3,5H2,1-2H3,(H-,19,23,26,27)/t9-,10+,14+,15+/m0/s1
InChIKeyGQAULFBGPNKTQM-UNNXFLIFSA-N
MW404.45 g/mol
LogP-1.60
Rot. Bonds7

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

(4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 18395147) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-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-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID18395147
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name(4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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(C[n+]3cc4sc(CNC=O)cn4c3)[C@H](C)[C@H]12
InChIInChI=1S/C18H20N4O5S/c1-9-12(16(18(26)27)22-15(9)14(10(2)24)17(22)25)5-20-6-13-21(8-20)4-11(28-13)3-19-7-23/h4,6-10,14-15,24H,3,5H2,1-2H3,(H-,19,23,26,27)/t9-,10+,14+,15+/m0/s1
InChIKeyGQAULFBGPNKTQM-UNNXFLIFSA-N
XLogP-1.60
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-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)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395169
(4S,5R,6S)-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395111
(4S,5R,6S)-3-[(3-formylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395171
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395113
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395103
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18395128
(4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395141
(4S,5R,6S)-3-[5-(formamidomethyl)-6-methylimidazo[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 12070007
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395115
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18395114
(4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57073392
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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-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-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 18395147) is (4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-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-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-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-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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(C[n+]3cc4sc(CNC=O)cn4c3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GQAULFBGPNKTQM-UNNXFLIFSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-9-12(16(18(26)27)22-15(9)14(10(2)24)17(22)25)5-20-6-13-21(8-20)4-11(28-13)3-19-7-23/h4,6-10,14-15,24H,3,5H2,1-2H3,(H-,19,23,26,27)/t9-,10+,14+,15+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 404.45 g/mol, XLogP of -1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 18395147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).