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

C19H19N3O7S2 — CID 88644515

IUPAC(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCSC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C19H19N3O7S2/c1-2-30-11-9-31-18-14(17(26)22(18)15(11)19(27)28)20-16(25)13(21-29-8-12(23)24)10-6-4-3-5-7-10/h3-7,14,18H,2,8-9H2,1H3,(H,20,25)(H,23,24)(H,27,28)/b21-13+/t14?,18-/m1/s1
InChIKeyIADATVACCKOQJR-CQWARVPCSA-N
MW465.51 g/mol
LogP0.94
Rot. Bonds9

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

(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88644515) has the molecular formula C19H19N3O7S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88644515
Molecular FormulaC19H19N3O7S2
Molecular Weight465.51 g/mol
Exact Mass465.07
IUPAC Name(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCSC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C19H19N3O7S2/c1-2-30-11-9-31-18-14(17(26)22(18)15(11)19(27)28)20-16(25)13(21-29-8-12(23)24)10-6-4-3-5-7-10/h3-7,14,18H,2,8-9H2,1H3,(H,20,25)(H,23,24)(H,27,28)/b21-13+/t14?,18-/m1/s1
InChIKeyIADATVACCKOQJR-CQWARVPCSA-N
XLogP0.94
TPSA145.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-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

(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88794796
(6R)-3-ethylsulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88645177
(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56607277
7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14182820
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 171148477
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860
7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14182784
(6R,7R)-7-[[(2Z)-2-methoxyimino-2-phenylacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88792496
benzhydryl (6S)-3-ethylsulfanyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54356293
(6R,7R)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88763506
(6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713124
(6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131714211

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88644515) is (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCSC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IADATVACCKOQJR-CQWARVPCSA-N. The full InChI is InChI=1S/C19H19N3O7S2/c1-2-30-11-9-31-18-14(17(26)22(18)15(11)19(27)28)20-16(25)13(21-29-8-12(23)24)10-6-4-3-5-7-10/h3-7,14,18H,2,8-9H2,1H3,(H,20,25)(H,23,24)(H,27,28)/b21-13+/t14?,18-/m1/s1.
What are the key properties of (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88644515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).