(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N5O8S2 — CID 54149584

IUPAC(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(C)C)c3csc(N)n3)[C@@H]2SC1
InChIInChI=1S/C20H23N5O8S2/c1-8(2)33-24-13(11-7-35-20(21)22-11)16(28)23-14-17(29)25-15(19(30)31)10(6-34-18(14)25)5-32-12(27)4-9(3)26/h7-8,14,18H,4-6H2,1-3H3,(H2,21,22)(H,23,28)(H,30,31)/t14-,18+/m1/s1
InChIKeyOGUVLLRAJCMEMB-KDOFPFPSSA-N
MW525.57 g/mol
LogP0.12
Rot. Bonds10

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54149584) has the molecular formula C20H23N5O8S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54149584
Molecular FormulaC20H23N5O8S2
Molecular Weight525.57 g/mol
Exact Mass525.10
IUPAC Name(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(C)C)c3csc(N)n3)[C@@H]2SC1
InChIInChI=1S/C20H23N5O8S2/c1-8(2)33-24-13(11-7-35-20(21)22-11)16(28)23-14-17(29)25-15(19(30)31)10(6-34-18(14)25)5-32-12(27)4-9(3)26/h7-8,14,18H,4-6H2,1-3H3,(H2,21,22)(H,23,28)(H,30,31)/t14-,18+/m1/s1
InChIKeyOGUVLLRAJCMEMB-KDOFPFPSSA-N
XLogP0.12
TPSA190.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88667329
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131715929
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54012552
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-chloroethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54093835
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131715785
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88500888
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15144307
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57245876
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
CID 88615419
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15144305
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
CID 88615702
(6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57288427

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54149584) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(C)C)c3csc(N)n3)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OGUVLLRAJCMEMB-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H23N5O8S2/c1-8(2)33-24-13(11-7-35-20(21)22-11)16(28)23-14-17(29)25-15(19(30)31)10(6-34-18(14)25)5-32-12(27)4-9(3)26/h7-8,14,18H,4-6H2,1-3H3,(H2,21,22)(H,23,28)(H,30,31)/t14-,18+/m1/s1.
What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 525.57 g/mol, XLogP of 0.12, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54149584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).