(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

C19H19N5O7S2 — CID 90765365

IUPAC(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
SMILESC[C@]1(COC(=O)NCc2csc(N)n2)[C@H](C(=O)O)N2C(=O)C(=Cc3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C19H19N5O7S2/c1-19(9-31-18(28)22-7-11-8-32-17(20)23-11)13(16(26)27)24-14(25)12(15(24)33(19,29)30)6-10-4-2-3-5-21-10/h2-6,8,13,15H,7,9H2,1H3,(H2,20,23)(H,22,28)(H,26,27)/t13-,15+,19-/m0/s1
InChIKeyVTDHQNFJMCYMGK-OHNRDTAOSA-N
MW493.52 g/mol
LogP0.24
Rot. Bonds6

About (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

(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 (PubChem CID 90765365) has the molecular formula C19H19N5O7S2 and a molecular weight of 493.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90765365
Molecular FormulaC19H19N5O7S2
Molecular Weight493.52 g/mol
Exact Mass493.07
IUPAC Name(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
SMILESC[C@]1(COC(=O)NCc2csc(N)n2)[C@H](C(=O)O)N2C(=O)C(=Cc3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C19H19N5O7S2/c1-19(9-31-18(28)22-7-11-8-32-17(20)23-11)13(16(26)27)24-14(25)12(15(24)33(19,29)30)6-10-4-2-3-5-21-10/h2-6,8,13,15H,7,9H2,1H3,(H2,20,23)(H,22,28)(H,26,27)/t13-,15+,19-/m0/s1
InChIKeyVTDHQNFJMCYMGK-OHNRDTAOSA-N
XLogP0.24
TPSA181.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 91481711
(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,6Z)-3-(carbamoyloxymethyl)-6-[(5-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624765
benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 89108315
(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 160588755
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,6Z)-3,3-dimethyl-6-[(4-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928322
(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 153037190
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(COC(=O)NCc2csc(N)n2)[C@H](C(=O)O)N2C(=O)C(=Cc3ccccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is VTDHQNFJMCYMGK-OHNRDTAOSA-N. The full InChI is InChI=1S/C19H19N5O7S2/c1-19(9-31-18(28)22-7-11-8-32-17(20)23-11)13(16(26)27)24-14(25)12(15(24)33(19,29)30)6-10-4-2-3-5-21-10/h2-6,8,13,15H,7,9H2,1H3,(H2,20,23)(H,22,28)(H,26,27)/t13-,15+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.52 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90765365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).