(4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H22BrN3O6S2 — CID 22869896

IUPAC(4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CS[C@H]3N2C(=O)C3(Br)C(OC(C)=O)c2cn3c(n2)SCCC3)cc1
InChIInChI=1S/C23H22BrN3O6S2/c1-13(28)33-18(16-10-26-8-3-9-34-22(26)25-16)23(24)20(30)27-17(12-35-21(23)27)19(29)32-11-14-4-6-15(31-2)7-5-14/h4-7,10,12,18,21H,3,8-9,11H2,1-2H3/t18?,21-,23?/m1/s1
InChIKeyRDDPZWNNDRSTGK-JRSYVHTFSA-N
MW580.48 g/mol
LogP3.63
Rot. Bonds7

About (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22869896) has the molecular formula C23H22BrN3O6S2 and a molecular weight of 580.48 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID22869896
Molecular FormulaC23H22BrN3O6S2
Molecular Weight580.48 g/mol
Exact Mass579.01
IUPAC Name(4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CS[C@H]3N2C(=O)C3(Br)C(OC(C)=O)c2cn3c(n2)SCCC3)cc1
InChIInChI=1S/C23H22BrN3O6S2/c1-13(28)33-18(16-10-26-8-3-9-34-22(26)25-16)23(24)20(30)27-17(12-35-21(23)27)19(29)32-11-14-4-6-15(31-2)7-5-14/h4-7,10,12,18,21H,3,8-9,11H2,1-2H3/t18?,21-,23?/m1/s1
InChIKeyRDDPZWNNDRSTGK-JRSYVHTFSA-N
XLogP3.63
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67697449
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86591431
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(4-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 61285978
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CID 139805388
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(5,6-dimethyl-1,2,4-triazin-3-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70485283
8-hydroxy-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 135403102
(4-methoxyphenyl)methyl (6S)-7-acetamido-3-(chloromethyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388444
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
(4-methoxyphenyl)methyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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CID 145479406

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22869896) is (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=CS[C@H]3N2C(=O)C3(Br)C(OC(C)=O)c2cn3c(n2)SCCC3)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is RDDPZWNNDRSTGK-JRSYVHTFSA-N. The full InChI is InChI=1S/C23H22BrN3O6S2/c1-13(28)33-18(16-10-26-8-3-9-34-22(26)25-16)23(24)20(30)27-17(12-35-21(23)27)19(29)32-11-14-4-6-15(31-2)7-5-14/h4-7,10,12,18,21H,3,8-9,11H2,1-2H3/t18?,21-,23?/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 580.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22869896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).