4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile

C14H7BrFN3S2 — CID 107539612

IUPAC4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(Sc2nc3ccc(N)cc3s2)c(F)c1Br
InChIInChI=1S/C14H7BrFN3S2/c15-12-7(6-17)1-4-10(13(12)16)20-14-19-9-3-2-8(18)5-11(9)21-14/h1-5H,18H2
InChIKeyPXAZCJWTYZSEDT-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.80
Rot. Bonds2

About 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile

4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile (PubChem CID 107539612) has the molecular formula C14H7BrFN3S2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile
PubChem CID107539612
Molecular FormulaC14H7BrFN3S2
Molecular Weight380.27 g/mol
Exact Mass378.92
IUPAC Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(Sc2nc3ccc(N)cc3s2)c(F)c1Br
InChIInChI=1S/C14H7BrFN3S2/c15-12-7(6-17)1-4-10(13(12)16)20-14-19-9-3-2-8(18)5-11(9)21-14/h1-5H,18H2
InChIKeyPXAZCJWTYZSEDT-UHFFFAOYSA-N
XLogP4.80
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile (CID 107539612) is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile is N#Cc1ccc(Sc2nc3ccc(N)cc3s2)c(F)c1Br.
What is the InChIKey of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile?
The InChIKey is PXAZCJWTYZSEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFN3S2/c15-12-7(6-17)1-4-10(13(12)16)20-14-19-9-3-2-8(18)5-11(9)21-14/h1-5H,18H2.
What are the key properties of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile?
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile has a molecular weight of 380.27 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107539612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).