(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

C19H19ClN4O8S2 — CID 57229207

IUPAC(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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(=O)NCCCl)c3cccs3)[C@@H]2SC1
InChIInChI=1S/C19H19ClN4O8S2/c1-9(25)31-7-10-8-34-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(11-3-2-6-33-11)23-32-19(30)21-5-4-20/h2-3,6,13,17H,4-5,7-8H2,1H3,(H,21,30)(H,22,26)(H,28,29)/t13-,17+/m1/s1
InChIKeyGLPUCJNWLCPHDN-DYVFJYSZSA-N
MW530.97 g/mol
LogP0.72
Rot. Bonds9

About (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

(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 (PubChem CID 57229207) has the molecular formula C19H19ClN4O8S2 and a molecular weight of 530.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57229207
Molecular FormulaC19H19ClN4O8S2
Molecular Weight530.97 g/mol
Exact Mass530.03
IUPAC Name(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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(=O)NCCCl)c3cccs3)[C@@H]2SC1
InChIInChI=1S/C19H19ClN4O8S2/c1-9(25)31-7-10-8-34-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(11-3-2-6-33-11)23-32-19(30)21-5-4-20/h2-3,6,13,17H,4-5,7-8H2,1H3,(H,21,30)(H,22,26)(H,28,29)/t13-,17+/m1/s1
InChIKeyGLPUCJNWLCPHDN-DYVFJYSZSA-N
XLogP0.72
TPSA163.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.97
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-[[(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
(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-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411402
(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)-8-oxo-7-(thiophen-2-ylmethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794671
(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)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88705481
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R)-3-(acetyloxymethyl)-8-oxo-7-[(3-oxo-4-phenyl-2-thiophen-2-ylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88743706

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(=O)NCCCl)c3cccs3)[C@@H]2SC1.
What is the InChIKey of (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?
The InChIKey is GLPUCJNWLCPHDN-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H19ClN4O8S2/c1-9(25)31-7-10-8-34-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(11-3-2-6-33-11)23-32-19(30)21-5-4-20/h2-3,6,13,17H,4-5,7-8H2,1H3,(H,21,30)(H,22,26)(H,28,29)/t13-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.97 g/mol, XLogP of 0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57229207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).