potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H14KNO5S — CID 101041532

IUPACpotassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2/C(=C\[C@H](O)CO)C(=O)N2[C@H]1C(=O)[O-].[K+]
InChIInChI=1S/C11H15NO5S.K/c1-11(2)7(10(16)17)12-8(15)6(9(12)18-11)3-5(14)4-13;/h3,5,7,9,13-14H,4H2,1-2H3,(H,16,17);/q;+1/p-1/b6-3-;/t5-,7-,9+;/m0./s1
InChIKeyCKVJWNRKTPCNKU-YJNBJCROSA-M
MW311.40 g/mol
LogP-4.92
Rot. Bonds3

About potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 101041532) has the molecular formula C11H14KNO5S and a molecular weight of 311.40 g/mol. Its IUPAC name is potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namepotassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID101041532
Molecular FormulaC11H14KNO5S
Molecular Weight311.40 g/mol
Exact Mass311.02
IUPAC Namepotassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2/C(=C\[C@H](O)CO)C(=O)N2[C@H]1C(=O)[O-].[K+]
InChIInChI=1S/C11H15NO5S.K/c1-11(2)7(10(16)17)12-8(15)6(9(12)18-11)3-5(14)4-13;/h3,5,7,9,13-14H,4H2,1-2H3,(H,16,17);/q;+1/p-1/b6-3-;/t5-,7-,9+;/m0./s1
InChIKeyCKVJWNRKTPCNKU-YJNBJCROSA-M
XLogP-4.92
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 5-4.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
CID 102470659
sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23711702
potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347816
sodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70595345
sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525414
(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7093035
potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348022
potassium (2S,5R,6R)-6-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348128
potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347760
potassium (2S,5R,6R)-6-[2-(furan-2-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347777
benzyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11164319
(2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid
CID 88699295

Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 101041532) is potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2/C(=C\[C@H](O)CO)C(=O)N2[C@H]1C(=O)[O-].[K+].
What is the InChIKey of potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CKVJWNRKTPCNKU-YJNBJCROSA-M. The full InChI is InChI=1S/C11H15NO5S.K/c1-11(2)7(10(16)17)12-8(15)6(9(12)18-11)3-5(14)4-13;/h3,5,7,9,13-14H,4H2,1-2H3,(H,16,17);/q;+1/p-1/b6-3-;/t5-,7-,9+;/m0./s1.
What are the key properties of potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 311.40 g/mol, XLogP of -4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,5R,6Z)-6-[(2S)-2,3-dihydroxypropylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 101041532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).