(2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C19H17N3O5S2 — CID 22839131

IUPAC(2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCC(=O)OCC1=CS[C@@H]2[C@H](Nc3ncc(-c4ccccc4)s3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H17N3O5S2/c1-10(23)27-8-12-9-28-17-14(16(24)22(17)15(12)18(25)26)21-19-20-7-13(29-19)11-5-3-2-4-6-11/h2-7,9,14-15,17H,8H2,1H3,(H,20,21)(H,25,26)/t14-,15-,17-/m1/s1
InChIKeyPPMMWALCWVQFMY-BFYDXBDKSA-N
MW431.50 g/mol
LogP2.41
Rot. Bonds6

About (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 22839131) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
PubChem CID22839131
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC Name(2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCC(=O)OCC1=CS[C@@H]2[C@H](Nc3ncc(-c4ccccc4)s3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H17N3O5S2/c1-10(23)27-8-12-9-28-17-14(16(24)22(17)15(12)18(25)26)21-19-20-7-13(29-19)11-5-3-2-4-6-11/h2-7,9,14-15,17H,8H2,1H3,(H,20,21)(H,25,26)/t14-,15-,17-/m1/s1
InChIKeyPPMMWALCWVQFMY-BFYDXBDKSA-N
XLogP2.41
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 22839131) is (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is CC(=O)OCC1=CS[C@@H]2[C@H](Nc3ncc(-c4ccccc4)s3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is PPMMWALCWVQFMY-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c1-10(23)27-8-12-9-28-17-14(16(24)22(17)15(12)18(25)26)21-19-20-7-13(29-19)11-5-3-2-4-6-11/h2-7,9,14-15,17H,8H2,1H3,(H,20,21)(H,25,26)/t14-,15-,17-/m1/s1.
What are the key properties of (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 431.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 22839131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).