(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H20N3O4S+ — CID 20698558

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)c[n+]2c(C)n1C
InChIInChI=1S/C17H19N3O4S/c1-7-16-19(9(3)18(7)4)6-12(25-16)10-5-11-13(8(2)21)15(22)20(11)14(10)17(23)24/h6,8,11,13,21H,5H2,1-4H3/p+1/t8-,11-,13-/m1/s1
InChIKeyWWHJYIKUSPUNNL-XTWCZFFVSA-O
MW362.43 g/mol
LogP0.85
Rot. Bonds3

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20698558) has the molecular formula C17H20N3O4S+ and a molecular weight of 362.43 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20698558
Molecular FormulaC17H20N3O4S+
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)c[n+]2c(C)n1C
InChIInChI=1S/C17H19N3O4S/c1-7-16-19(9(3)18(7)4)6-12(25-16)10-5-11-13(8(2)21)15(22)20(11)14(10)17(23)24/h6,8,11,13,21H,5H2,1-4H3/p+1/t8-,11-,13-/m1/s1
InChIKeyWWHJYIKUSPUNNL-XTWCZFFVSA-O
XLogP0.85
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
(5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10357486
6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21059822
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163056121
(5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11646311
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844617
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)thiophen-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58714193
3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10292349
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844823
sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714221

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20698558) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)c[n+]2c(C)n1C.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WWHJYIKUSPUNNL-XTWCZFFVSA-O. The full InChI is InChI=1S/C17H19N3O4S/c1-7-16-19(9(3)18(7)4)6-12(25-16)10-5-11-13(8(2)21)15(22)20(11)14(10)17(23)24/h6,8,11,13,21H,5H2,1-4H3/p+1/t8-,11-,13-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20698558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).