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

C17H19N3O7S3 — CID 20611100

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-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(c3cn4c(S(C)=O)nc(S(C)(=O)=O)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C17H19N3O7S3/c1-6-9(12(16(23)24)20-11(6)10(7(2)21)14(20)22)8-5-19-15(28-8)13(30(4,26)27)18-17(19)29(3)25/h5-7,10-11,21H,1-4H3,(H,23,24)/t6-,7+,10+,11+,29?/m0/s1
InChIKeyXWNJCYGYCDUYGR-ATFNZRDESA-N
MW473.55 g/mol
LogP0.19
Rot. Bonds5

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20611100) has the molecular formula C17H19N3O7S3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[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(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20611100
Molecular FormulaC17H19N3O7S3
Molecular Weight473.55 g/mol
Exact Mass473.04
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-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(c3cn4c(S(C)=O)nc(S(C)(=O)=O)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C17H19N3O7S3/c1-6-9(12(16(23)24)20-11(6)10(7(2)21)14(20)22)8-5-19-15(28-8)13(30(4,26)27)18-17(19)29(3)25/h5-7,10-11,21H,1-4H3,(H,23,24)/t6-,7+,10+,11+,29?/m0/s1
InChIKeyXWNJCYGYCDUYGR-ATFNZRDESA-N
XLogP0.19
TPSA146.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[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-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611322
(4S,5R,6S)-3-(5-chloro-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611211
(4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90869702
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70173063
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-pyridin-4-ylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20612245
(4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611231
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611116
1-benzoyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23387908
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyrimidine-5-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802779
1-pentan-3-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23387888
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(1,3-thiazole-5-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802785
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802772

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[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 (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20611100) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[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 (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[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 (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-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(c3cn4c(S(C)=O)nc(S(C)(=O)=O)c4s3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XWNJCYGYCDUYGR-ATFNZRDESA-N. The full InChI is InChI=1S/C17H19N3O7S3/c1-6-9(12(16(23)24)20-11(6)10(7(2)21)14(20)22)8-5-19-15(28-8)13(30(4,26)27)18-17(19)29(3)25/h5-7,10-11,21H,1-4H3,(H,23,24)/t6-,7+,10+,11+,29?/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[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 473.55 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[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 20611100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).