sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H18N2O4S2 — CID 57286896

IUPACsulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=CSC(C)N1C1=C(C(=O)OS)N2C(=O)[C@@H]([C@@H](C)O)C2C1
InChIInChI=1S/C14H18N2O4S2/c1-6-5-22-8(3)15(6)10-4-9-11(7(2)17)13(18)16(9)12(10)14(19)20-21/h5,7-9,11,17,21H,4H2,1-3H3/t7-,8?,9?,11+/m1/s1
InChIKeyBKRVQDHXKUFQHA-BBRNTIAVSA-N
MW342.44 g/mol
LogP1.45
Rot. Bonds3

About sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57286896) has the molecular formula C14H18N2O4S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57286896
Molecular FormulaC14H18N2O4S2
Molecular Weight342.44 g/mol
Exact Mass342.07
IUPAC Namesulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=CSC(C)N1C1=C(C(=O)OS)N2C(=O)[C@@H]([C@@H](C)O)C2C1
InChIInChI=1S/C14H18N2O4S2/c1-6-5-22-8(3)15(6)10-4-9-11(7(2)17)13(18)16(9)12(10)14(19)20-21/h5,7-9,11,17,21H,4H2,1-3H3/t7-,8?,9?,11+/m1/s1
InChIKeyBKRVQDHXKUFQHA-BBRNTIAVSA-N
XLogP1.45
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl 3-bromo-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70553435
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163056121
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57040305
sodium (5R,6S)-3-(4-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662246
(3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526352
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844704
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173

Frequently Asked Questions

What is the IUPAC name of sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57286896) is sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC1=CSC(C)N1C1=C(C(=O)OS)N2C(=O)[C@@H]([C@@H](C)O)C2C1.
What is the InChIKey of sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BKRVQDHXKUFQHA-BBRNTIAVSA-N. The full InChI is InChI=1S/C14H18N2O4S2/c1-6-5-22-8(3)15(6)10-4-9-11(7(2)17)13(18)16(9)12(10)14(19)20-21/h5,7-9,11,17,21H,4H2,1-3H3/t7-,8?,9?,11+/m1/s1.
What are the key properties of sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl (6R)-3-(2,4-dimethyl-2H-1,3-thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57286896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).