(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H13Cl3N2O8S — CID 158260716

IUPAC(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(/C=N/CC(=O)c2c(Cl)c(O)c(O)c(Cl)c2Cl)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C16H13Cl3N2O8S/c1-16(14(15(26)27)21-6(23)2-7(21)30(16,28)29)4-20-3-5(22)8-9(17)11(19)13(25)12(24)10(8)18/h4,7,14,24-25H,2-3H2,1H3,(H,26,27)/b20-4+/t7-,14+,16+/m1/s1
InChIKeyGHVNALVJFDILEV-GUXZQQJFSA-N
MW499.71 g/mol
LogP1.51
Rot. Bonds5

About (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 158260716) has the molecular formula C16H13Cl3N2O8S and a molecular weight of 499.71 g/mol. Its IUPAC name is (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID158260716
Molecular FormulaC16H13Cl3N2O8S
Molecular Weight499.71 g/mol
Exact Mass497.95
IUPAC Name(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(/C=N/CC(=O)c2c(Cl)c(O)c(O)c(Cl)c2Cl)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C16H13Cl3N2O8S/c1-16(14(15(26)27)21-6(23)2-7(21)30(16,28)29)4-20-3-5(22)8-9(17)11(19)13(25)12(24)10(8)18/h4,7,14,24-25H,2-3H2,1H3,(H,26,27)/b20-4+/t7-,14+,16+/m1/s1
InChIKeyGHVNALVJFDILEV-GUXZQQJFSA-N
XLogP1.51
TPSA161.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.71
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 158260716) is (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(/C=N/CC(=O)c2c(Cl)c(O)c(O)c(Cl)c2Cl)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is GHVNALVJFDILEV-GUXZQQJFSA-N. The full InChI is InChI=1S/C16H13Cl3N2O8S/c1-16(14(15(26)27)21-6(23)2-7(21)30(16,28)29)4-20-3-5(22)8-9(17)11(19)13(25)12(24)10(8)18/h4,7,14,24-25H,2-3H2,1H3,(H,26,27)/b20-4+/t7-,14+,16+/m1/s1.
What are the key properties of (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 499.71 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 158260716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).