(5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H14BrN3O5S2 — CID 69135502

IUPAC(5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)OC(c1cn2c(n1)CSCC2)C1(Br)C(=O)N2C(C(=O)O)=CS[C@@H]21
InChIInChI=1S/C15H14BrN3O5S2/c1-7(20)24-11(8-4-18-2-3-25-6-10(18)17-8)15(16)13(23)19-9(12(21)22)5-26-14(15)19/h4-5,11,14H,2-3,6H2,1H3,(H,21,22)/t11?,14-,15?/m1/s1
InChIKeySLGWWUDTMBSUAQ-XGTXGMFGSA-N
MW460.33 g/mol
LogP1.71
Rot. Bonds4

About (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 69135502) has the molecular formula C15H14BrN3O5S2 and a molecular weight of 460.33 g/mol. Its IUPAC name is (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID69135502
Molecular FormulaC15H14BrN3O5S2
Molecular Weight460.33 g/mol
Exact Mass458.96
IUPAC Name(5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)OC(c1cn2c(n1)CSCC2)C1(Br)C(=O)N2C(C(=O)O)=CS[C@@H]21
InChIInChI=1S/C15H14BrN3O5S2/c1-7(20)24-11(8-4-18-2-3-25-6-10(18)17-8)15(16)13(23)19-9(12(21)22)5-26-14(15)19/h4-5,11,14H,2-3,6H2,1H3,(H,21,22)/t11?,14-,15?/m1/s1
InChIKeySLGWWUDTMBSUAQ-XGTXGMFGSA-N
XLogP1.71
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 69135502) is (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)OC(c1cn2c(n1)CSCC2)C1(Br)C(=O)N2C(C(=O)O)=CS[C@@H]21.
What is the InChIKey of (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SLGWWUDTMBSUAQ-XGTXGMFGSA-N. The full InChI is InChI=1S/C15H14BrN3O5S2/c1-7(20)24-11(8-4-18-2-3-25-6-10(18)17-8)15(16)13(23)19-9(12(21)22)5-26-14(15)19/h4-5,11,14H,2-3,6H2,1H3,(H,21,22)/t11?,14-,15?/m1/s1.
What are the key properties of (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 460.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 69135502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).