(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

C18H20N4O5S — CID 12070007

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4c(CNC=O)[n+](C)cc4s3)[C@H](C)[C@H]12
InChIInChI=1S/C18H20N4O5S/c1-8-13(16(18(26)27)22-15(8)14(9(2)24)17(22)25)10-5-21-11(4-19-7-23)20(3)6-12(21)28-10/h5-9,14-15,24H,4H2,1-3H3,(H-,19,23,26,27)/t8-,9+,14+,15+/m0/s1
InChIKeyZDILXLDKWQUVPI-MAUFJKMRSA-N
MW404.45 g/mol
LogP-1.61
Rot. Bonds6

About (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

(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 (PubChem CID 12070007) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12070007
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4c(CNC=O)[n+](C)cc4s3)[C@H](C)[C@H]12
InChIInChI=1S/C18H20N4O5S/c1-8-13(16(18(26)27)22-15(8)14(9(2)24)17(22)25)10-5-21-11(4-19-7-23)20(3)6-12(21)28-10/h5-9,14-15,24H,4H2,1-3H3,(H-,19,23,26,27)/t8-,9+,14+,15+/m0/s1
InChIKeyZDILXLDKWQUVPI-MAUFJKMRSA-N
XLogP-1.61
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-1.61
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4c(CNC=O)[n+](C)cc4s3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is ZDILXLDKWQUVPI-MAUFJKMRSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-8-13(16(18(26)27)22-15(8)14(9(2)24)17(22)25)10-5-21-11(4-19-7-23)20(3)6-12(21)28-10/h5-9,14-15,24H,4H2,1-3H3,(H-,19,23,26,27)/t8-,9+,14+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.45 g/mol, XLogP of -1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 12070007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).