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

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

(6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70510249) has the molecular formula C17H17N5O5S and a molecular weight of 403.42 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70510249
Molecular Formula	C17H17N5O5S
Molecular Weight	403.42 g/mol
Exact Mass	403.10
IUPAC Name	(6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3nc4ccc(N)cc4[nH]3)[C@H]2SC1
InChI	InChI=1S/C17H17N5O5S/c1-7(23)27-5-8-6-28-15-12(14(24)22(15)13(8)16(25)26)21-17-19-10-3-2-9(18)4-11(10)20-17/h2-4,12,15H,5-6,18H2,1H3,(H,25,26)(H2,19,20,21)/t12?,15-/m1/s1
InChIKey	YWKGFWUYGPQXPM-WPZCJLIBSA-N
XLogP	0.74
TPSA	150.64 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.42
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70510249) is (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3nc4ccc(N)cc4[nH]3)[C@H]2SC1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YWKGFWUYGPQXPM-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H17N5O5S/c1-7(23)27-5-8-6-28-15-12(14(24)22(15)13(8)16(25)26)21-17-19-10-3-2-9(18)4-11(10)20-17/h2-4,12,15H,5-6,18H2,1H3,(H,25,26)(H2,19,20,21)/t12?,15-/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 403.42 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70510249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).