(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17IN2O7S — CID 54263244

IUPAC(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C(=O)OCCI)CS[C@@H]12
InChIInChI=1S/C18H17IN2O7S/c19-6-7-27-18(26)11-9-29-16-13(15(23)21(16)14(11)17(24)25)20-12(22)8-28-10-4-2-1-3-5-10/h1-5,13,16H,6-9H2,(H,20,22)(H,24,25)/t13?,16-/m0/s1
InChIKeyREZBWCBSTZPMKR-VYIIXAMBSA-N
MW532.31 g/mol
LogP0.78
Rot. Bonds8

About (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54263244) has the molecular formula C18H17IN2O7S and a molecular weight of 532.31 g/mol. Its IUPAC name is (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54263244
Molecular FormulaC18H17IN2O7S
Molecular Weight532.31 g/mol
Exact Mass531.98
IUPAC Name(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C(=O)OCCI)CS[C@@H]12
InChIInChI=1S/C18H17IN2O7S/c19-6-7-27-18(26)11-9-29-16-13(15(23)21(16)14(11)17(24)25)20-12(22)8-28-10-4-2-1-3-5-10/h1-5,13,16H,6-9H2,(H,20,22)(H,24,25)/t13?,16-/m0/s1
InChIKeyREZBWCBSTZPMKR-VYIIXAMBSA-N
XLogP0.78
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
(6S,7R)-3-benzylsulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70566102
(6R,7R)-3-(formyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13365389
(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425367
benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54721855
(6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67724129
(6R,7R)-8-oxo-3-[(2R)-5-oxooxolan-2-yl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67857036
methyl (6S,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54394615
(6S)-7-[[2-[(1-amino-2-phenoxyethylidene)amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790789
(4-nitrophenyl)methyl (6S,7R)-3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70451446
(4-nitrophenyl)methyl (6R)-3-(iodomethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70501390
(4-nitrophenyl)methyl (6S)-3-(iodomethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22798943

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54263244) is (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C(=O)OCCI)CS[C@@H]12.
What is the InChIKey of (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is REZBWCBSTZPMKR-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H17IN2O7S/c19-6-7-27-18(26)11-9-29-16-13(15(23)21(16)14(11)17(24)25)20-12(22)8-28-10-4-2-1-3-5-10/h1-5,13,16H,6-9H2,(H,20,22)(H,24,25)/t13?,16-/m0/s1.
What are the key properties of (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.31 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54263244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).