4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile

C14H8BrN3OS — CID 82800963

IUPAC4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile
SMILESN#Cc1ccc(Sc2nc3cc(N)ccc3o2)c(Br)c1
InChIInChI=1S/C14H8BrN3OS/c15-10-5-8(7-16)1-4-13(10)20-14-18-11-6-9(17)2-3-12(11)19-14/h1-6H,17H2
InChIKeyUJEZWWCVXPHMRV-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.20
Rot. Bonds2

About 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile

4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile (PubChem CID 82800963) has the molecular formula C14H8BrN3OS and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile
PubChem CID82800963
Molecular FormulaC14H8BrN3OS
Molecular Weight346.21 g/mol
Exact Mass344.96
IUPAC Name4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile
SMILESN#Cc1ccc(Sc2nc3cc(N)ccc3o2)c(Br)c1
InChIInChI=1S/C14H8BrN3OS/c15-10-5-8(7-16)1-4-13(10)20-14-18-11-6-9(17)2-3-12(11)19-14/h1-6H,17H2
InChIKeyUJEZWWCVXPHMRV-UHFFFAOYSA-N
XLogP4.20
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
CID 107931886
2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine
CID 79883045
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
CID 107931884
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700522
3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 82799989
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzoxazol-5-amine
CID 61371809
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3-benzoxazol-5-amine
CID 65274783
2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid
CID 18967059
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 106269745
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one
CID 114585563
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 79891059

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile?
The IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile (CID 82800963) is 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile?
The canonical SMILES for 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile is N#Cc1ccc(Sc2nc3cc(N)ccc3o2)c(Br)c1.
What is the InChIKey of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile?
The InChIKey is UJEZWWCVXPHMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3OS/c15-10-5-8(7-16)1-4-13(10)20-14-18-11-6-9(17)2-3-12(11)19-14/h1-6H,17H2.
What are the key properties of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile?
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile has a molecular weight of 346.21 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-bromobenzonitrile is sourced from PubChem (CID 82800963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).