anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H19N3O6S2 — CID 67708316

IUPACanisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccccc1.O=C(O)C1CS[C@@H]2C(=Cc3cn4c(n3)S(=O)(=O)CC4)C(=O)N12
InChIInChI=1S/C12H11N3O5S2.C7H8O/c16-9-7(10-15(9)8(5-21-10)11(17)18)3-6-4-14-1-2-22(19,20)12(14)13-6;1-8-7-5-3-2-4-6-7/h3-4,8,10H,1-2,5H2,(H,17,18);2-6H,1H3/t8?,10-;/m1./s1
InChIKeyRYXRUTMRYXRJIT-JDXSOMNQSA-N
MW449.51 g/mol
LogP1.12
Rot. Bonds3

About anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67708316) has the molecular formula C19H19N3O6S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Nameanisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67708316
Molecular FormulaC19H19N3O6S2
Molecular Weight449.51 g/mol
Exact Mass449.07
IUPAC Nameanisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccccc1.O=C(O)C1CS[C@@H]2C(=Cc3cn4c(n3)S(=O)(=O)CC4)C(=O)N12
InChIInChI=1S/C12H11N3O5S2.C7H8O/c16-9-7(10-15(9)8(5-21-10)11(17)18)3-6-4-14-1-2-22(19,20)12(14)13-6;1-8-7-5-3-2-4-6-7/h3-4,8,10H,1-2,5H2,(H,17,18);2-6H,1H3/t8?,10-;/m1./s1
InChIKeyRYXRUTMRYXRJIT-JDXSOMNQSA-N
XLogP1.12
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70503610
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 816141
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 828542
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(3R,9bS)-N-(4-methoxyphenyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 915559
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 3999349
(4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12915769
anisole;ethane;propan-2-one
CID 164986667

Frequently Asked Questions

What is the IUPAC name of anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67708316) is anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccccc1.O=C(O)C1CS[C@@H]2C(=Cc3cn4c(n3)S(=O)(=O)CC4)C(=O)N12.
What is the InChIKey of anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RYXRUTMRYXRJIT-JDXSOMNQSA-N. The full InChI is InChI=1S/C12H11N3O5S2.C7H8O/c16-9-7(10-15(9)8(5-21-10)11(17)18)3-6-4-14-1-2-22(19,20)12(14)13-6;1-8-7-5-3-2-4-6-7/h3-4,8,10H,1-2,5H2,(H,17,18);2-6H,1H3/t8?,10-;/m1./s1.
What are the key properties of anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67708316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).