(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H14Cl2N2O7S2 — CID 88760529

IUPAC(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(CS(=O)(=O)O)N(c1cccc(Cl)c1)C1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12
InChIInChI=1S/C15H14Cl2N2O7S2/c16-8-2-1-3-9(4-8)19(10(20)5-28(24,25)26)11-12(21)18-6-15(17,14(22)23)7-27-13(11)18/h1-4,11,13H,5-7H2,(H,22,23)(H,24,25,26)/t11?,13-,15?/m1/s1
InChIKeyFIXZMEMRALTUDX-GLWUULTISA-N
MW469.32 g/mol
LogP0.91
Rot. Bonds5

About (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88760529) has the molecular formula C15H14Cl2N2O7S2 and a molecular weight of 469.32 g/mol. Its IUPAC name is (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88760529
Molecular FormulaC15H14Cl2N2O7S2
Molecular Weight469.32 g/mol
Exact Mass467.96
IUPAC Name(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(CS(=O)(=O)O)N(c1cccc(Cl)c1)C1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12
InChIInChI=1S/C15H14Cl2N2O7S2/c16-8-2-1-3-9(4-8)19(10(20)5-28(24,25)26)11-12(21)18-6-15(17,14(22)23)7-27-13(11)18/h1-4,11,13H,5-7H2,(H,22,23)(H,24,25,26)/t11?,13-,15?/m1/s1
InChIKeyFIXZMEMRALTUDX-GLWUULTISA-N
XLogP0.91
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635825
(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88796322
benzhydryl (6R)-3-carbonochloridoyl-7-(4-chloro-N-ethanethioylanilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88819023
2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid
CID 64988017
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
chloromethyl-(3-chlorophenyl)carbamothioic S-acid
CID 163836176
3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63639072
2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid
CID 70623192
2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70617202
2-(3-chloro-N-[2-(cyclopropylamino)acetyl]anilino)acetic acid
CID 61159944
N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
CID 19754764

Frequently Asked Questions

What is the IUPAC name of (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88760529) is (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(CS(=O)(=O)O)N(c1cccc(Cl)c1)C1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is FIXZMEMRALTUDX-GLWUULTISA-N. The full InChI is InChI=1S/C15H14Cl2N2O7S2/c16-8-2-1-3-9(4-8)19(10(20)5-28(24,25)26)11-12(21)18-6-15(17,14(22)23)7-27-13(11)18/h1-4,11,13H,5-7H2,(H,22,23)(H,24,25,26)/t11?,13-,15?/m1/s1.
What are the key properties of (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 469.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88760529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).