(6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C13H15N5O5S2 — CID 173420686

IUPAC(6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCON=C(C(=O)NC1C(=O)N2CC(C)(C(=O)O)CS[C@H]12)c1csnn1
InChIInChI=1S/C13H15N5O5S2/c1-13(12(21)22)4-18-10(20)8(11(18)24-5-13)14-9(19)7(16-23-2)6-3-25-17-15-6/h3,8,11H,4-5H2,1-2H3,(H,14,19)(H,21,22)/t8?,11-,13?/m1/s1
InChIKeyGKGSDNQBOQWFCC-UHLWVNKISA-N
MW385.43 g/mol
LogP-0.62
Rot. Bonds5

About (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420686) has the molecular formula C13H15N5O5S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173420686
Molecular FormulaC13H15N5O5S2
Molecular Weight385.43 g/mol
Exact Mass385.05
IUPAC Name(6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCON=C(C(=O)NC1C(=O)N2CC(C)(C(=O)O)CS[C@H]12)c1csnn1
InChIInChI=1S/C13H15N5O5S2/c1-13(12(21)22)4-18-10(20)8(11(18)24-5-13)14-9(19)7(16-23-2)6-3-25-17-15-6/h3,8,11H,4-5H2,1-2H3,(H,14,19)(H,21,22)/t8?,11-,13?/m1/s1
InChIKeyGKGSDNQBOQWFCC-UHLWVNKISA-N
XLogP-0.62
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12775103
(6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88705809
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173108910
2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173439361
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173333984
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173406471
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173358699
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70597250
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420566
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173147490
(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389336
(6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173452550

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420686) is (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(C)(C(=O)O)CS[C@H]12)c1csnn1.
What is the InChIKey of (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is GKGSDNQBOQWFCC-UHLWVNKISA-N. The full InChI is InChI=1S/C13H15N5O5S2/c1-13(12(21)22)4-18-10(20)8(11(18)24-5-13)14-9(19)7(16-23-2)6-3-25-17-15-6/h3,8,11H,4-5H2,1-2H3,(H,14,19)(H,21,22)/t8?,11-,13?/m1/s1.
What are the key properties of (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 385.43 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).