(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H14Br2N2O4S — CID 88625710

IUPAC(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C=C(Br)Br)CS[C@H]12
InChIInChI=1S/C17H14Br2N2O4S/c18-11(19)7-10-8-26-16-13(15(23)21(16)14(10)17(24)25)20-12(22)6-9-4-2-1-3-5-9/h1-5,7,13,16H,6,8H2,(H,20,22)(H,24,25)/t13?,16-/m1/s1
InChIKeyPDQPZZCFRDZKGK-FQNRMIAFSA-N
MW502.18 g/mol
LogP2.60
Rot. Bonds5

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

(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88625710) has the molecular formula C17H14Br2N2O4S and a molecular weight of 502.18 g/mol. Its IUPAC name is (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88625710
Molecular FormulaC17H14Br2N2O4S
Molecular Weight502.18 g/mol
Exact Mass499.90
IUPAC Name(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C=C(Br)Br)CS[C@H]12
InChIInChI=1S/C17H14Br2N2O4S/c18-11(19)7-10-8-26-16-13(15(23)21(16)14(10)17(24)25)20-12(22)6-9-4-2-1-3-5-9/h1-5,7,13,16H,6,8H2,(H,20,22)(H,24,25)/t13?,16-/m1/s1
InChIKeyPDQPZZCFRDZKGK-FQNRMIAFSA-N
XLogP2.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.18
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57043875
3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143003583
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10601958
(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54521664
8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide
CID 46944739
(6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54367450
(6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616245

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88625710) is (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C=C(Br)Br)CS[C@H]12.
What is the InChIKey of (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PDQPZZCFRDZKGK-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H14Br2N2O4S/c18-11(19)7-10-8-26-16-13(15(23)21(16)14(10)17(24)25)20-12(22)6-9-4-2-1-3-5-9/h1-5,7,13,16H,6,8H2,(H,20,22)(H,24,25)/t13?,16-/m1/s1.
What are the key properties of (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 502.18 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88625710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).