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

C16H17N3O5S — CID 20698565

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20698565) 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-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20698565
• Molecular Formula: C16H17N3O5S
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.09
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: COCc1ncn2c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)csc12
• InChI: InChI=1S/C16H17N3O5S/c1-7(20)12-10-3-8(13(16(22)23)19(10)14(12)21)11-5-25-15-9(4-24-2)17-6-18(11)15/h5-7,10,12,20H,3-4H2,1-2H3,(H,22,23)/t7-,10-,12-/m1/s1
• InChIKey: HKNFFIXCXSNQLK-NYRNMGCKSA-N
• XLogP: 0.95
• TPSA: 104.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.40
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20698565) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COCc1ncn2c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)csc12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is HKNFFIXCXSNQLK-NYRNMGCKSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-7(20)12-10-3-8(13(16(22)23)19(10)14(12)21)11-5-25-15-9(4-24-2)17-6-18(11)15/h5-7,10,12,20H,3-4H2,1-2H3,(H,22,23)/t7-,10-,12-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 363.40 g/mol, XLogP of 0.95, 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-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20698565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).