(2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H21N3O4S2 — CID 22802183

IUPAC(2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCSc1onc(-c2ccccc2)c1N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H21N3O4S2/c1-18(2)13(14(23)24)22-16(25)19(3,17(22)28-18)20-12-11(21-26-15(12)27-4)10-8-6-5-7-9-10/h5-9,13,17,20H,1-4H3,(H,23,24)/t13-,17+,19-/m0/s1
InChIKeyWYROUXZBCOJCFT-IRWQIABSSA-N
MW419.53 g/mol
LogP3.38
Rot. Bonds5

About (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22802183) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22802183
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name(2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCSc1onc(-c2ccccc2)c1N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H21N3O4S2/c1-18(2)13(14(23)24)22-16(25)19(3,17(22)28-18)20-12-11(21-26-15(12)27-4)10-8-6-5-7-9-10/h5-9,13,17,20H,1-4H3,(H,23,24)/t13-,17+,19-/m0/s1
InChIKeyWYROUXZBCOJCFT-IRWQIABSSA-N
XLogP3.38
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

Oxacillin
CID 6196
Oxacillin sodium salt
CID 23667631
Oxacillin Sodium
CID 23694213
Oxacillin(1-)
CID 6426740
3,3-Dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 4608
sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboximidate
CID 101643209
Oxacillin sodium salt, ~95% (TLC)
CID 23681133
sodium (2S,5S,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23699859
(2S,5R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6602444
sodium (2S,5R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23682216
sodium;(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3664549
(2S,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16211820

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22802183) is (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CSc1onc(-c2ccccc2)c1N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WYROUXZBCOJCFT-IRWQIABSSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-18(2)13(14(23)24)22-16(25)19(3,17(22)28-18)20-12-11(21-26-15(12)27-4)10-8-6-5-7-9-10/h5-9,13,17,20H,1-4H3,(H,23,24)/t13-,17+,19-/m0/s1.
What are the key properties of (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-3,3,6-trimethyl-6-[(5-methylsulfanyl-3-phenyl-1,2-oxazol-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22802183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).