(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

C17H17ClN4O5S — CID 22790789

IUPAC(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
SMILESN/C(COc1ccccc1)=N\CC(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12
InChIInChI=1S/C17H17ClN4O5S/c18-10-8-28-16-13(15(24)22(16)14(10)17(25)26)21-12(23)6-20-11(19)7-27-9-4-2-1-3-5-9/h1-5,13,16H,6-8H2,(H2,19,20)(H,21,23)(H,25,26)/t13?,16-/m0/s1
InChIKeyWLBDOBAMCMCCJM-VYIIXAMBSA-N
MW424.87 g/mol
LogP0.36
Rot. Bonds7

About (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

(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 (PubChem CID 22790789) has the molecular formula C17H17ClN4O5S and a molecular weight of 424.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22790789
Molecular FormulaC17H17ClN4O5S
Molecular Weight424.87 g/mol
Exact Mass424.06
IUPAC Name(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
SMILESN/C(COc1ccccc1)=N\CC(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12
InChIInChI=1S/C17H17ClN4O5S/c18-10-8-28-16-13(15(24)22(16)14(10)17(25)26)21-12(23)6-20-11(19)7-27-9-4-2-1-3-5-9/h1-5,13,16H,6-8H2,(H2,19,20)(H,21,23)(H,25,26)/t13?,16-/m0/s1
InChIKeyWLBDOBAMCMCCJM-VYIIXAMBSA-N
XLogP0.36
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54143413
(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)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263244
(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
(6S)-3-chloro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54035670
(6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170454852
3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123756663
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(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
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N/C(COc1ccccc1)=N\CC(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12.
What is the InChIKey of (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?
The InChIKey is WLBDOBAMCMCCJM-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H17ClN4O5S/c18-10-8-28-16-13(15(24)22(16)14(10)17(25)26)21-12(23)6-20-11(19)7-27-9-4-2-1-3-5-9/h1-5,13,16H,6-8H2,(H2,19,20)(H,21,23)(H,25,26)/t13?,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.87 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22790789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).