(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

About (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (PubChem CID 88672055) has the molecular formula C19H21Cl2N7O7S2 and a molecular weight of 594.46 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name	(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
PubChem CID	88672055
Molecular Formula	C19H21Cl2N7O7S2
Molecular Weight	594.46 g/mol
Exact Mass	593.03
IUPAC Name	(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCc3cnc[nH]3)c3csc(N)n3)[C@H]2SC1.Cl.Cl
InChI	InChI=1S/C19H19N7O7S2.2ClH/c1-8(27)32-3-9-5-34-17-13(16(29)26(17)14(9)18(30)31)24-15(28)12(11-6-35-19(20)23-11)25-33-4-10-2-21-7-22-10;;/h2,6-7,13,17H,3-5H2,1H3,(H2,20,23)(H,21,22)(H,24,28)(H,30,31);2*1H/b25-12+;;/t13-,17-;;/m1../s1
InChIKey	PCYCEFGSSCEQFF-QQFCNTMUSA-N
XLogP	0.51
TPSA	202.19 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.46
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (CID 88672055) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCc3cnc[nH]3)c3csc(N)n3)[C@H]2SC1.Cl.Cl.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The InChIKey is PCYCEFGSSCEQFF-QQFCNTMUSA-N. The full InChI is InChI=1S/C19H19N7O7S2.2ClH/c1-8(27)32-3-9-5-34-17-13(16(29)26(17)14(9)18(30)31)24-15(28)12(11-6-35-19(20)23-11)25-33-4-10-2-21-7-22-10;;/h2,6-7,13,17H,3-5H2,1H3,(H2,20,23)(H,21,22)(H,24,28)(H,30,31);2*1H/b25-12+;;/t13-,17-;;/m1../s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride has a molecular weight of 594.46 g/mol, XLogP of 0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 88672055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).