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

C21H18N4O5S — CID 20802777

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-4-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)c5ccncc5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C21H18N4O5S/c1-9-13(17(21(29)30)25-16(9)14(10(2)26)19(25)28)12-7-24-8-23-15(20(24)31-12)18(27)11-3-5-22-6-4-11/h3-10,14,16,26H,1-2H3,(H,29,30)/t9-,10+,14+,16+/m0/s1
InChIKeyNQOMXHGXYGOGGP-KBNRHUEMSA-N
MW438.47 g/mol
LogP1.67
Rot. Bonds5

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-4-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-(pyridine-4-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20802777) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-4-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-(pyridine-4-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20802777
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-4-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)c5ccncc5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C21H18N4O5S/c1-9-13(17(21(29)30)25-16(9)14(10(2)26)19(25)28)12-7-24-8-23-15(20(24)31-12)18(27)11-3-5-22-6-4-11/h3-10,14,16,26H,1-2H3,(H,29,30)/t9-,10+,14+,16+/m0/s1
InChIKeyNQOMXHGXYGOGGP-KBNRHUEMSA-N
XLogP1.67
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-4-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-(pyridine-4-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-(pyridine-4-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20802777) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-4-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-(pyridine-4-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-(pyridine-4-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)c5ccncc5)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-(pyridine-4-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NQOMXHGXYGOGGP-KBNRHUEMSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-9-13(17(21(29)30)25-16(9)14(10(2)26)19(25)28)12-7-24-8-23-15(20(24)31-12)18(27)11-3-5-22-6-4-11/h3-10,14,16,26H,1-2H3,(H,29,30)/t9-,10+,14+,16+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-4-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-(pyridine-4-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 438.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 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-(pyridine-4-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 20802777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).