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

C16H17N3O5S — CID 18395221

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]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+]3cc4sccn4c3CO)C[C@H]12
InChIInChI=1S/C16H17N3O5S/c1-8(21)13-10-4-9(14(16(23)24)19(10)15(13)22)5-17-6-12-18(2-3-25-12)11(17)7-20/h2-3,6,8,10,13,20-21H,4-5,7H2,1H3/t8-,10-,13-/m1/s1
InChIKeyZKEVBQMIDOTXTH-ZDSQKVDBSA-N
MW363.40 g/mol
LogP-1.60
Rot. Bonds5

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 18395221) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID18395221
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]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+]3cc4sccn4c3CO)C[C@H]12
InChIInChI=1S/C16H17N3O5S/c1-8(21)13-10-4-9(14(16(23)24)19(10)15(13)22)5-17-6-12-18(2-3-25-12)11(17)7-20/h2-3,6,8,10,13,20-21H,4-5,7H2,1H3/t8-,10-,13-/m1/s1
InChIKeyZKEVBQMIDOTXTH-ZDSQKVDBSA-N
XLogP-1.60
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 18395221) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]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+]3cc4sccn4c3CO)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZKEVBQMIDOTXTH-ZDSQKVDBSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-8(21)13-10-4-9(14(16(23)24)19(10)15(13)22)5-17-6-12-18(2-3-25-12)11(17)7-20/h2-3,6,8,10,13,20-21H,4-5,7H2,1H3/t8-,10-,13-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 363.40 g/mol, XLogP of -1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 18395221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).