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

C16H17N3O5S2 — CID 20611154

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1ncn2c(CO)c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)sc12
InChIInChI=1S/C16H17N3O5S2/c1-6(21)10-8-3-7(11(16(23)24)19(8)14(10)22)12-9(4-20)18-5-17-13(25-2)15(18)26-12/h5-6,8,10,20-21H,3-4H2,1-2H3,(H,23,24)/t6-,8-,10-/m1/s1
InChIKeyGGOYEZOBPMTEJR-GTNGPMTGSA-N
MW395.46 g/mol
LogP1.02
Rot. Bonds5

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20611154) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-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-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20611154
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1ncn2c(CO)c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)sc12
InChIInChI=1S/C16H17N3O5S2/c1-6(21)10-8-3-7(11(16(23)24)19(8)14(10)22)12-9(4-20)18-5-17-13(25-2)15(18)26-12/h5-6,8,10,20-21H,3-4H2,1-2H3,(H,23,24)/t6-,8-,10-/m1/s1
InChIKeyGGOYEZOBPMTEJR-GTNGPMTGSA-N
XLogP1.02
TPSA115.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611313
(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
(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
(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-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428947
(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
6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844612
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-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-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20611154) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-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-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-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-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSc1ncn2c(CO)c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)sc12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GGOYEZOBPMTEJR-GTNGPMTGSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-6(21)10-8-3-7(11(16(23)24)19(8)14(10)22)12-9(4-20)18-5-17-13(25-2)15(18)26-12/h5-6,8,10,20-21H,3-4H2,1-2H3,(H,23,24)/t6-,8-,10-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(hydroxymethyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20611154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).