(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C15H15N5O7S2 — CID 57128342

IUPAC(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)C(=O)CS[C@@H]12)c1csc(NC=O)n1
InChIInChI=1S/C15H15N5O7S2/c1-2-27-19-8(6-3-29-15(17-6)16-5-21)11(23)18-9-12(24)20-10(14(25)26)7(22)4-28-13(9)20/h3,5,9-10,13H,2,4H2,1H3,(H,18,23)(H,25,26)(H,16,17,21)/t9?,10?,13-/m0/s1
InChIKeyWVMDGGCOAMMATI-ZPPKWKGLSA-N
MW441.45 g/mol
LogP-1.13
Rot. Bonds8

About (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 57128342) has the molecular formula C15H15N5O7S2 and a molecular weight of 441.45 g/mol. Its IUPAC name is (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID57128342
Molecular FormulaC15H15N5O7S2
Molecular Weight441.45 g/mol
Exact Mass441.04
IUPAC Name(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)C(=O)CS[C@@H]12)c1csc(NC=O)n1
InChIInChI=1S/C15H15N5O7S2/c1-2-27-19-8(6-3-29-15(17-6)16-5-21)11(23)18-9-12(24)20-10(14(25)26)7(22)4-28-13(9)20/h3,5,9-10,13H,2,4H2,1H3,(H,18,23)(H,25,26)(H,16,17,21)/t9?,10?,13-/m0/s1
InChIKeyWVMDGGCOAMMATI-ZPPKWKGLSA-N
XLogP-1.13
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173389501
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173389550
(6R)-7-[[(2Z)-2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88723213
benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54160970
(6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 56613830
(6R,7R)-7-[[(2Z)-2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88502814
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607950
(6R)-3-ethenyl-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-carboxylic acid
CID 154413387
(6S)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620023
(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-propylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57137099
(6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712346

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 57128342) is (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)C(=O)CS[C@@H]12)c1csc(NC=O)n1.
What is the InChIKey of (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is WVMDGGCOAMMATI-ZPPKWKGLSA-N. The full InChI is InChI=1S/C15H15N5O7S2/c1-2-27-19-8(6-3-29-15(17-6)16-5-21)11(23)18-9-12(24)20-10(14(25)26)7(22)4-28-13(9)20/h3,5,9-10,13H,2,4H2,1H3,(H,18,23)(H,25,26)(H,16,17,21)/t9?,10?,13-/m0/s1.
What are the key properties of (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 441.45 g/mol, XLogP of -1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 57128342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).