2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one

C30H25BrN2O8S — CID 173455629

IUPAC2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one
SMILESCC(=O)N(c1ccccc1)C1C(=O)N(C(C(=O)O)=C(O)CBr)C1SC=O.O=C1OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrN2O6S.C14H10O2/c1-9(21)18(10-5-3-2-4-6-10)13-14(23)19(15(13)26-8-20)12(16(24)25)11(22)7-17;15-13-14(16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-6,8,13,15,22H,7H2,1H3,(H,24,25);1-10H
InChIKeyBLWYTEINHAXUIT-UHFFFAOYSA-N
MW653.51 g/mol
LogP4.24
Rot. Bonds9

About 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one

2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one (PubChem CID 173455629) has the molecular formula C30H25BrN2O8S and a molecular weight of 653.51 g/mol. Its IUPAC name is 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one.

Molecular Properties

Compound Name2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one
PubChem CID173455629
Molecular FormulaC30H25BrN2O8S
Molecular Weight653.51 g/mol
Exact Mass652.05
IUPAC Name2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one
SMILESCC(=O)N(c1ccccc1)C1C(=O)N(C(C(=O)O)=C(O)CBr)C1SC=O.O=C1OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrN2O6S.C14H10O2/c1-9(21)18(10-5-3-2-4-6-10)13-14(23)19(15(13)26-8-20)12(16(24)25)11(22)7-17;15-13-14(16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-6,8,13,15,22H,7H2,1H3,(H,24,25);1-10H
InChIKeyBLWYTEINHAXUIT-UHFFFAOYSA-N
XLogP4.24
TPSA144.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one?
The IUPAC name of 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one (CID 173455629) is 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one.
What is the SMILES notation for 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one?
The canonical SMILES for 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one is CC(=O)N(c1ccccc1)C1C(=O)N(C(C(=O)O)=C(O)CBr)C1SC=O.O=C1OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one?
The InChIKey is BLWYTEINHAXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O6S.C14H10O2/c1-9(21)18(10-5-3-2-4-6-10)13-14(23)19(15(13)26-8-20)12(16(24)25)11(22)7-17;15-13-14(16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-6,8,13,15,22H,7H2,1H3,(H,24,25);1-10H.
What are the key properties of 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one?
2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one has a molecular weight of 653.51 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one is sourced from PubChem (CID 173455629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).