[(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium

C27H20ClN2O2S+ — CID 10457463

IUPAC[(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium
SMILESO=[S+][C@]1(c2ccccc2)N(c2ccc(Cl)cc2)C(=O)[C@@]1(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C27H20ClN2O2S/c28-22-16-18-24(19-17-22)30-25(31)26(20-10-4-1-5-11-20,29-23-14-8-3-9-15-23)27(30,33-32)21-12-6-2-7-13-21/h1-19,29H/q+1/t26-,27-/m0/s1
InChIKeyDDFVGTFDQMWOKX-SVBPBHIXSA-N
MW471.99 g/mol
LogP5.98
Rot. Bonds6

About [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium

[(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium (PubChem CID 10457463) has the molecular formula C27H20ClN2O2S+ and a molecular weight of 471.99 g/mol. Its IUPAC name is [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium.

Molecular Properties

Compound Name[(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium
PubChem CID10457463
Molecular FormulaC27H20ClN2O2S+
Molecular Weight471.99 g/mol
Exact Mass471.09
IUPAC Name[(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium
SMILESO=[S+][C@]1(c2ccccc2)N(c2ccc(Cl)cc2)C(=O)[C@@]1(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C27H20ClN2O2S/c28-22-16-18-24(19-17-22)30-25(31)26(20-10-4-1-5-11-20,29-23-14-8-3-9-15-23)27(30,33-32)21-12-6-2-7-13-21/h1-19,29H/q+1/t26-,27-/m0/s1
InChIKeyDDFVGTFDQMWOKX-SVBPBHIXSA-N
XLogP5.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium?
The IUPAC name of [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium (CID 10457463) is [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium.
What is the SMILES notation for [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium?
The canonical SMILES for [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium is O=[S+][C@]1(c2ccccc2)N(c2ccc(Cl)cc2)C(=O)[C@@]1(Nc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium?
The InChIKey is DDFVGTFDQMWOKX-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H20ClN2O2S/c28-22-16-18-24(19-17-22)30-25(31)26(20-10-4-1-5-11-20,29-23-14-8-3-9-15-23)27(30,33-32)21-12-6-2-7-13-21/h1-19,29H/q+1/t26-,27-/m0/s1.
What are the key properties of [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium?
[(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium has a molecular weight of 471.99 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-anilino-1-(4-chlorophenyl)-4-oxo-2,3-diphenylazetidin-2-yl]-oxosulfanium is sourced from PubChem (CID 10457463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).