3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile

C10H6BrN3OS — CID 23792210

IUPAC3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Br)nsc1Nc1ccccc1O
InChIInChI=1S/C10H6BrN3OS/c11-9-6(5-12)10(16-14-9)13-7-3-1-2-4-8(7)15/h1-4,13,15H
InChIKeyZAAXWPXJSNLJID-UHFFFAOYSA-N
MW296.15 g/mol
LogP3.23
Rot. Bonds2

About 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile

3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile (PubChem CID 23792210) has the molecular formula C10H6BrN3OS and a molecular weight of 296.15 g/mol. Its IUPAC name is 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile
PubChem CID23792210
Molecular FormulaC10H6BrN3OS
Molecular Weight296.15 g/mol
Exact Mass294.94
IUPAC Name3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Br)nsc1Nc1ccccc1O
InChIInChI=1S/C10H6BrN3OS/c11-9-6(5-12)10(16-14-9)13-7-3-1-2-4-8(7)15/h1-4,13,15H
InChIKeyZAAXWPXJSNLJID-UHFFFAOYSA-N
XLogP3.23
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile (CID 23792210) is 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile is N#Cc1c(Br)nsc1Nc1ccccc1O.
What is the InChIKey of 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile?
The InChIKey is ZAAXWPXJSNLJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3OS/c11-9-6(5-12)10(16-14-9)13-7-3-1-2-4-8(7)15/h1-4,13,15H.
What are the key properties of 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile?
3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile has a molecular weight of 296.15 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 23792210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).