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

C25H20N4O5S — CID 20802783

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(quinoline-3-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)c5cnc6ccccc6c5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C25H20N4O5S/c1-11-17(21(25(33)34)29-20(11)18(12(2)30)23(29)32)16-9-28-10-27-19(24(28)35-16)22(31)14-7-13-5-3-4-6-15(13)26-8-14/h3-12,18,20,30H,1-2H3,(H,33,34)/t11-,12+,18+,20+/m0/s1
InChIKeyIKPHMUIUMIOPLC-DXFKNONWSA-N
MW488.53 g/mol
LogP2.83
Rot. Bonds5

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(quinoline-3-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-(quinoline-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20802783) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(quinoline-3-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-(quinoline-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20802783
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(quinoline-3-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)c5cnc6ccccc6c5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C25H20N4O5S/c1-11-17(21(25(33)34)29-20(11)18(12(2)30)23(29)32)16-9-28-10-27-19(24(28)35-16)22(31)14-7-13-5-3-4-6-15(13)26-8-14/h3-12,18,20,30H,1-2H3,(H,33,34)/t11-,12+,18+,20+/m0/s1
InChIKeyIKPHMUIUMIOPLC-DXFKNONWSA-N
XLogP2.83
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(quinoline-3-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-(quinoline-3-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-(quinoline-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20802783) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(quinoline-3-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-(quinoline-3-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-(quinoline-3-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)c5cnc6ccccc6c5)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-(quinoline-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IKPHMUIUMIOPLC-DXFKNONWSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-11-17(21(25(33)34)29-20(11)18(12(2)30)23(29)32)16-9-28-10-27-19(24(28)35-16)22(31)14-7-13-5-3-4-6-15(13)26-8-14/h3-12,18,20,30H,1-2H3,(H,33,34)/t11-,12+,18+,20+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(quinoline-3-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-(quinoline-3-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 488.53 g/mol, XLogP of 2.83, 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-(quinoline-3-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 20802783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).