(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H19N5O6S2 — CID 91451478

IUPAC(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)C(=Cc3cc(C(=O)NCc4csc(N)n4)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C19H19N5O6S2/c1-19(2)13(17(27)28)24-15(26)12(16(24)32(19,29)30)6-10-5-9(3-4-21-10)14(25)22-7-11-8-31-18(20)23-11/h3-6,8,13,16H,7H2,1-2H3,(H2,20,23)(H,22,25)(H,27,28)/t13-,16+/m0/s1
InChIKeyGBQNQAHNSZICRG-XJKSGUPXSA-N
MW477.52 g/mol
LogP0.26
Rot. Bonds5

About (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91451478) has the molecular formula C19H19N5O6S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID91451478
Molecular FormulaC19H19N5O6S2
Molecular Weight477.52 g/mol
Exact Mass477.08
IUPAC Name(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)C(=Cc3cc(C(=O)NCc4csc(N)n4)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C19H19N5O6S2/c1-19(2)13(17(27)28)24-15(26)12(16(24)32(19,29)30)6-10-5-9(3-4-21-10)14(25)22-7-11-8-31-18(20)23-11/h3-6,8,13,16H,7H2,1-2H3,(H2,20,23)(H,22,25)(H,27,28)/t13-,16+/m0/s1
InChIKeyGBQNQAHNSZICRG-XJKSGUPXSA-N
XLogP0.26
TPSA172.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624479
(2S,5R,6Z)-6-[(4-acetyl-2-pyridinyl)methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928108
(2S,3R,5R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90765365
(2S,3R,6Z)-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928238
(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91261587
benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90906779
(2S,5R,6Z)-6-[[3-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624689
(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 91481711
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142484
(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624985
(2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56933428
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 146027188

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91451478) is (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)C(=Cc3cc(C(=O)NCc4csc(N)n4)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is GBQNQAHNSZICRG-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H19N5O6S2/c1-19(2)13(17(27)28)24-15(26)12(16(24)32(19,29)30)6-10-5-9(3-4-21-10)14(25)22-7-11-8-31-18(20)23-11/h3-6,8,13,16H,7H2,1-2H3,(H2,20,23)(H,22,25)(H,27,28)/t13-,16+/m0/s1.
What are the key properties of (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91451478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).