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

C20H22N4O6S — CID 20802789

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-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(c3cn4cnc(C(=O)[C@@H]5C[C@@H](O)CN5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C20H22N4O6S/c1-7-12(16(20(29)30)24-15(7)13(8(2)25)18(24)28)11-5-23-6-22-14(19(23)31-11)17(27)10-3-9(26)4-21-10/h5-10,13,15,21,25-26H,3-4H2,1-2H3,(H,29,30)/t7-,8+,9+,10-,13+,15+/m0/s1
InChIKeyRLLMXOHRCXAEPA-DOOUKVMYSA-N
MW446.49 g/mol
LogP-0.05
Rot. Bonds5

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20802789) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20802789
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-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(c3cn4cnc(C(=O)[C@@H]5C[C@@H](O)CN5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C20H22N4O6S/c1-7-12(16(20(29)30)24-15(7)13(8(2)25)18(24)28)11-5-23-6-22-14(19(23)31-11)17(27)10-3-9(26)4-21-10/h5-10,13,15,21,25-26H,3-4H2,1-2H3,(H,29,30)/t7-,8+,9+,10-,13+,15+/m0/s1
InChIKeyRLLMXOHRCXAEPA-DOOUKVMYSA-N
XLogP-0.05
TPSA144.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]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 20802789) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-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]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-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(c3cn4cnc(C(=O)[C@@H]5C[C@@H](O)CN5)c4s3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RLLMXOHRCXAEPA-DOOUKVMYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-7-12(16(20(29)30)24-15(7)13(8(2)25)18(24)28)11-5-23-6-22-14(19(23)31-11)17(27)10-3-9(26)4-21-10/h5-10,13,15,21,25-26H,3-4H2,1-2H3,(H,29,30)/t7-,8+,9+,10-,13+,15+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 446.49 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20802789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).