(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

C17H15N5O8S2 — CID 173358699

IUPAC(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
SMILESCON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(c3c(O)c(=O)c3=O)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C17H15N5O8S2/c1-30-21-7(5-2-31-16(18)19-5)12(26)20-8-13(27)22-3-17(15(28)29,4-32-14(8)22)6-9(23)11(25)10(6)24/h2,8,14,23H,3-4H2,1H3,(H2,18,19)(H,20,26)(H,28,29)/t8?,14-,17?/m1/s1
InChIKeyGTNNIYULFZWNEI-LZMSQSBZSA-N
MW481.47 g/mol
LogP-2.20
Rot. Bonds6

About (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

(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 (PubChem CID 173358699) has the molecular formula C17H15N5O8S2 and a molecular weight of 481.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173358699
Molecular FormulaC17H15N5O8S2
Molecular Weight481.47 g/mol
Exact Mass481.04
IUPAC Name(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
SMILESCON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(c3c(O)c(=O)c3=O)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C17H15N5O8S2/c1-30-21-7(5-2-31-16(18)19-5)12(26)20-8-13(27)22-3-17(15(28)29,4-32-14(8)22)6-9(23)11(25)10(6)24/h2,8,14,23H,3-4H2,1H3,(H2,18,19)(H,20,26)(H,28,29)/t8?,14-,17?/m1/s1
InChIKeyGTNNIYULFZWNEI-LZMSQSBZSA-N
XLogP-2.20
TPSA201.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(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
benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173358686
(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
(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
sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
CID 173386781
(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
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-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173039623
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389614
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389525
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173429935

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(c3c(O)c(=O)c3=O)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of (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?
The InChIKey is GTNNIYULFZWNEI-LZMSQSBZSA-N. The full InChI is InChI=1S/C17H15N5O8S2/c1-30-21-7(5-2-31-16(18)19-5)12(26)20-8-13(27)22-3-17(15(28)29,4-32-14(8)22)6-9(23)11(25)10(6)24/h2,8,14,23H,3-4H2,1H3,(H2,18,19)(H,20,26)(H,28,29)/t8?,14-,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.47 g/mol, XLogP of -2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173358699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).