(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15N3O7S2 — CID 88783782

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3cccs3)[C@H]2SC1
InChIInChI=1S/C16H15N3O7S2/c1-7(20)26-5-8-6-28-15-11(14(22)19(15)12(8)16(23)24)17-13(21)10(18-25)9-3-2-4-27-9/h2-4,11,15,25H,5-6H2,1H3,(H,17,21)(H,23,24)/b18-10+/t11-,15-/m1/s1
InChIKeyBBPNSFYQNZXRDI-RRJNMYPRSA-N
MW425.44 g/mol
LogP0.23
Rot. Bonds6

About (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88783782) has the molecular formula C16H15N3O7S2 and a molecular weight of 425.44 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88783782
Molecular FormulaC16H15N3O7S2
Molecular Weight425.44 g/mol
Exact Mass425.04
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3cccs3)[C@H]2SC1
InChIInChI=1S/C16H15N3O7S2/c1-7(20)26-5-8-6-28-15-11(14(22)19(15)12(8)16(23)24)17-13(21)10(18-25)9-3-2-4-27-9/h2-4,11,15,25H,5-6H2,1H3,(H,17,21)(H,23,24)/b18-10+/t11-,15-/m1/s1
InChIKeyBBPNSFYQNZXRDI-RRJNMYPRSA-N
XLogP0.23
TPSA145.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411781
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711801
(6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411402
(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-chloroethylcarbamoyloxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57229207
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6R,7R)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88785244
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(thiophen-2-ylmethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794671
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88775227
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
3-(acetyloxymethyl)-7-[(2-methyl-3-phenylprop-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72816978

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88783782) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]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@@H](NC(=O)/C(=N/O)c3cccs3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BBPNSFYQNZXRDI-RRJNMYPRSA-N. The full InChI is InChI=1S/C16H15N3O7S2/c1-7(20)26-5-8-6-28-15-11(14(22)19(15)12(8)16(23)24)17-13(21)10(18-25)9-3-2-4-27-9/h2-4,11,15,25H,5-6H2,1H3,(H,17,21)(H,23,24)/b18-10+/t11-,15-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88783782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).