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

C16H16N4O5S — CID 20698551

IUPAC(5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc4c(CNC=O)ncn34)C[C@H]12
InChIInChI=1S/C16H16N4O5S/c1-7(22)12-10-2-8(13(16(24)25)20(10)14(12)23)11-4-26-15-9(3-17-6-21)18-5-19(11)15/h4-7,10,12,22H,2-3H2,1H3,(H,17,21)(H,24,25)/t7-,10-,12-/m1/s1
InChIKeyGPCYQZPDFBKOQF-NYRNMGCKSA-N
MW376.39 g/mol
LogP0.05
Rot. Bonds6

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

(5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20698551) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20698551
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name(5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc4c(CNC=O)ncn34)C[C@H]12
InChIInChI=1S/C16H16N4O5S/c1-7(22)12-10-2-8(13(16(24)25)20(10)14(12)23)11-4-26-15-9(3-17-6-21)18-5-19(11)15/h4-7,10,12,22H,2-3H2,1H3,(H,17,21)(H,24,25)/t7-,10-,12-/m1/s1
InChIKeyGPCYQZPDFBKOQF-NYRNMGCKSA-N
XLogP0.05
TPSA124.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20698551) is (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc4c(CNC=O)ncn34)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GPCYQZPDFBKOQF-NYRNMGCKSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-7(22)12-10-2-8(13(16(24)25)20(10)14(12)23)11-4-26-15-9(3-17-6-21)18-5-19(11)15/h4-7,10,12,22H,2-3H2,1H3,(H,17,21)(H,24,25)/t7-,10-,12-/m1/s1.
What are the key properties of (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20698551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).