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

C20H22N4O5S — CID 10296326

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-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]5CCCN5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C20H22N4O5S/c1-8-12(16(20(28)29)24-15(8)13(9(2)25)18(24)27)11-6-23-7-22-14(19(23)30-11)17(26)10-4-3-5-21-10/h6-10,13,15,21,25H,3-5H2,1-2H3,(H,28,29)/t8-,9+,10-,13+,15+/m0/s1
InChIKeyHROHRMLRRMHIHZ-COJLNKHHSA-N
MW430.49 g/mol
LogP0.98
Rot. Bonds5

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10296326) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10296326
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-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]5CCCN5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C20H22N4O5S/c1-8-12(16(20(28)29)24-15(8)13(9(2)25)18(24)27)11-6-23-7-22-14(19(23)30-11)17(26)10-4-3-5-21-10/h6-10,13,15,21,25H,3-5H2,1-2H3,(H,28,29)/t8-,9+,10-,13+,15+/m0/s1
InChIKeyHROHRMLRRMHIHZ-COJLNKHHSA-N
XLogP0.98
TPSA124.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-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]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10296326) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-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-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-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]5CCCN5)c4s3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is HROHRMLRRMHIHZ-COJLNKHHSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-8-12(16(20(28)29)24-15(8)13(9(2)25)18(24)27)11-6-23-7-22-14(19(23)30-11)17(26)10-4-3-5-21-10/h6-10,13,15,21,25H,3-5H2,1-2H3,(H,28,29)/t8-,9+,10-,13+,15+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 430.49 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[(2S)-pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10296326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).