(Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid

C15H13BrN2O4S — CID 88769316

IUPAC(Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
SMILESC/C(Br)=C(\C(=O)O)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C15H13BrN2O4S/c1-8(16)12(15(20)21)18-13(19)11-14(18)23-10(17-11)7-22-9-5-3-2-4-6-9/h2-6,11,14H,7H2,1H3,(H,20,21)/b12-8-
InChIKeyAZWKTXLXXMAFID-WQLSENKSSA-N
MW397.25 g/mol
LogP2.46
Rot. Bonds5

About (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid

(Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid (PubChem CID 88769316) has the molecular formula C15H13BrN2O4S and a molecular weight of 397.25 g/mol. Its IUPAC name is (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
PubChem CID88769316
Molecular FormulaC15H13BrN2O4S
Molecular Weight397.25 g/mol
Exact Mass395.98
IUPAC Name(Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
SMILESC/C(Br)=C(\C(=O)O)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C15H13BrN2O4S/c1-8(16)12(15(20)21)18-13(19)11-14(18)23-10(17-11)7-22-9-5-3-2-4-6-9/h2-6,11,14H,7H2,1H3,(H,20,21)/b12-8-
InChIKeyAZWKTXLXXMAFID-WQLSENKSSA-N
XLogP2.46
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The IUPAC name of (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid (CID 88769316) is (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The canonical SMILES for (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid is C/C(Br)=C(\C(=O)O)N1C(=O)C2N=C(COc3ccccc3)SC21.
What is the InChIKey of (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The InChIKey is AZWKTXLXXMAFID-WQLSENKSSA-N. The full InChI is InChI=1S/C15H13BrN2O4S/c1-8(16)12(15(20)21)18-13(19)11-14(18)23-10(17-11)7-22-9-5-3-2-4-6-9/h2-6,11,14H,7H2,1H3,(H,20,21)/b12-8-.
What are the key properties of (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
(Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid has a molecular weight of 397.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid is sourced from PubChem (CID 88769316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).