(4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium

C18H17BrN3O4S+ — CID 156859970

IUPAC(4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium
SMILESO=C(Nc1ccc(CCO)c([S+](O)Nc2ccc(Br)cc2)c1)c1ncco1
InChIInChI=1S/C18H16BrN3O4S/c19-13-2-5-14(6-3-13)22-27(25)16-11-15(4-1-12(16)7-9-23)21-17(24)18-20-8-10-26-18/h1-6,8,10-11,22-23,25H,7,9H2/p+1
InChIKeyIWKWRKKJZNPAHE-UHFFFAOYSA-O
MW451.32 g/mol
LogP3.70
Rot. Bonds7

About (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium

(4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium (PubChem CID 156859970) has the molecular formula C18H17BrN3O4S+ and a molecular weight of 451.32 g/mol. Its IUPAC name is (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium.

Molecular Properties

Compound Name(4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium
PubChem CID156859970
Molecular FormulaC18H17BrN3O4S+
Molecular Weight451.32 g/mol
Exact Mass450.01
IUPAC Name(4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium
SMILESO=C(Nc1ccc(CCO)c([S+](O)Nc2ccc(Br)cc2)c1)c1ncco1
InChIInChI=1S/C18H16BrN3O4S/c19-13-2-5-14(6-3-13)22-27(25)16-11-15(4-1-12(16)7-9-23)21-17(24)18-20-8-10-26-18/h1-6,8,10-11,22-23,25H,7,9H2/p+1
InChIKeyIWKWRKKJZNPAHE-UHFFFAOYSA-O
XLogP3.70
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium?
The IUPAC name of (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium (CID 156859970) is (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium.
What is the SMILES notation for (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium?
The canonical SMILES for (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium is O=C(Nc1ccc(CCO)c([S+](O)Nc2ccc(Br)cc2)c1)c1ncco1.
What is the InChIKey of (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium?
The InChIKey is IWKWRKKJZNPAHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16BrN3O4S/c19-13-2-5-14(6-3-13)22-27(25)16-11-15(4-1-12(16)7-9-23)21-17(24)18-20-8-10-26-18/h1-6,8,10-11,22-23,25H,7,9H2/p+1.
What are the key properties of (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium?
(4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium has a molecular weight of 451.32 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromoanilino)-hydroxy-[2-(2-hydroxyethyl)-5-(1,3-oxazole-2-carbonylamino)phenyl]sulfanium is sourced from PubChem (CID 156859970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).