5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile

C16H10BrN3O2S — CID 58712497

IUPAC5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(Br)c(O)c(-c3ccccc3)c2)s[nH]c1=O
InChIInChI=1S/C16H10BrN3O2S/c17-13-7-10(19-16-12(8-18)15(22)20-23-16)6-11(14(13)21)9-4-2-1-3-5-9/h1-7,19,21H,(H,20,22)
InChIKeyFYBHIHJBSHUCIQ-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.19
Rot. Bonds3

About 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile

5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712497) has the molecular formula C16H10BrN3O2S and a molecular weight of 388.25 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712497
Molecular FormulaC16H10BrN3O2S
Molecular Weight388.25 g/mol
Exact Mass386.97
IUPAC Name5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(Br)c(O)c(-c3ccccc3)c2)s[nH]c1=O
InChIInChI=1S/C16H10BrN3O2S/c17-13-7-10(19-16-12(8-18)15(22)20-23-16)6-11(14(13)21)9-4-2-1-3-5-9/h1-7,19,21H,(H,20,22)
InChIKeyFYBHIHJBSHUCIQ-UHFFFAOYSA-N
XLogP4.19
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712497) is 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2cc(Br)c(O)c(-c3ccccc3)c2)s[nH]c1=O.
What is the InChIKey of 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is FYBHIHJBSHUCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2S/c17-13-7-10(19-16-12(8-18)15(22)20-23-16)6-11(14(13)21)9-4-2-1-3-5-9/h1-7,19,21H,(H,20,22).
What are the key properties of 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 388.25 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).