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

C26H27N5O6S — CID 20802766

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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(c3cn4cnc(C(=O)c5cncc(CN6CCOCC6)c5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C26H27N5O6S/c1-13-18(22(26(35)36)31-21(13)19(14(2)32)24(31)34)17-11-30-12-28-20(25(30)38-17)23(33)16-7-15(8-27-9-16)10-29-3-5-37-6-4-29/h7-9,11-14,19,21,32H,3-6,10H2,1-2H3,(H,35,36)/t13-,14+,19+,21+/m0/s1
InChIKeyUSLPCAKXPHLTAK-AFAMQEBYSA-N
MW537.60 g/mol
LogP1.51
Rot. Bonds7

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20802766) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20802766
Molecular FormulaC26H27N5O6S
Molecular Weight537.60 g/mol
Exact Mass537.17
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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(c3cn4cnc(C(=O)c5cncc(CN6CCOCC6)c5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C26H27N5O6S/c1-13-18(22(26(35)36)31-21(13)19(14(2)32)24(31)34)17-11-30-12-28-20(25(30)38-17)23(33)16-7-15(8-27-9-16)10-29-3-5-37-6-4-29/h7-9,11-14,19,21,32H,3-6,10H2,1-2H3,(H,35,36)/t13-,14+,19+,21+/m0/s1
InChIKeyUSLPCAKXPHLTAK-AFAMQEBYSA-N
XLogP1.51
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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-[7-[5-(morpholin-4-ylmethyl)pyridine-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 20802766) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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(c3cn4cnc(C(=O)c5cncc(CN6CCOCC6)c5)c4s3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is USLPCAKXPHLTAK-AFAMQEBYSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-13-18(22(26(35)36)31-21(13)19(14(2)32)24(31)34)17-11-30-12-28-20(25(30)38-17)23(33)16-7-15(8-27-9-16)10-29-3-5-37-6-4-29/h7-9,11-14,19,21,32H,3-6,10H2,1-2H3,(H,35,36)/t13-,14+,19+,21+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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 537.60 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[5-(morpholin-4-ylmethyl)pyridine-3-carbonyl]imidazo[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 20802766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).