(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

About (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

(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 (PubChem CID 18395171) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	18395171
Molecular Formula	C17H17N3O5S
Molecular Weight	375.41 g/mol
Exact Mass	375.09
IUPAC Name	(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
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4scc(C=O)n4c3)[C@H](C)[C@H]12
InChI	InChI=1S/C17H17N3O5S/c1-8-11(3-18-4-12-19(7-18)10(5-21)6-26-12)15(17(24)25)20-14(8)13(9(2)22)16(20)23/h4-9,13-14,22H,3H2,1-2H3/t8-,9+,13+,14+/m0/s1
InChIKey	LFJFNIZRBOPSMV-NYHSCFHFSA-N
XLogP	-1.04
TPSA	106.03 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.41
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4scc(C=O)n4c3)[C@H](C)[C@H]12.

What is the InChIKey of (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?

The InChIKey is LFJFNIZRBOPSMV-NYHSCFHFSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-8-11(3-18-4-12-19(7-18)10(5-21)6-26-12)15(17(24)25)20-14(8)13(9(2)22)16(20)23/h4-9,13-14,22H,3H2,1-2H3/t8-,9+,13+,14+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 375.41 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 18395171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).