(6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H12Br2N2O4S2 — CID 57130424

IUPAC(6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccc(Br)s1)NC1C(=O)N2C(C(=O)O)=C(CBr)CS[C@@H]12
InChIInChI=1S/C14H12Br2N2O4S2/c15-4-6-5-23-13-10(12(20)18(13)11(6)14(21)22)17-9(19)3-7-1-2-8(16)24-7/h1-2,10,13H,3-5H2,(H,17,19)(H,21,22)/t10?,13-/m0/s1
InChIKeyTZOMHCIHQJMEJF-HQVZTVAUSA-N
MW496.20 g/mol
LogP2.19
Rot. Bonds5

About (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57130424) has the molecular formula C14H12Br2N2O4S2 and a molecular weight of 496.20 g/mol. Its IUPAC name is (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57130424
Molecular FormulaC14H12Br2N2O4S2
Molecular Weight496.20 g/mol
Exact Mass493.86
IUPAC Name(6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccc(Br)s1)NC1C(=O)N2C(C(=O)O)=C(CBr)CS[C@@H]12
InChIInChI=1S/C14H12Br2N2O4S2/c15-4-6-5-23-13-10(12(20)18(13)11(6)14(21)22)17-9(19)3-7-1-2-8(16)24-7/h1-2,10,13H,3-5H2,(H,17,19)(H,21,22)/t10?,13-/m0/s1
InChIKeyTZOMHCIHQJMEJF-HQVZTVAUSA-N
XLogP2.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.20
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54430260
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(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
benzhydryl (6S,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57254863
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69011205
(6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827016

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57130424) is (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccc(Br)s1)NC1C(=O)N2C(C(=O)O)=C(CBr)CS[C@@H]12.
What is the InChIKey of (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is TZOMHCIHQJMEJF-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H12Br2N2O4S2/c15-4-6-5-23-13-10(12(20)18(13)11(6)14(21)22)17-9(19)3-7-1-2-8(16)24-7/h1-2,10,13H,3-5H2,(H,17,19)(H,21,22)/t10?,13-/m0/s1.
What are the key properties of (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 496.20 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57130424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).