4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile

C14H7BrFN3S — CID 107533140

IUPAC4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2nc3ccccc3s2)c(F)c1Br
InChIInChI=1S/C14H7BrFN3S/c15-12-8(7-17)5-6-10(13(12)16)19-14-18-9-3-1-2-4-11(9)20-14/h1-6H,(H,18,19)
InChIKeySLCXWHNNPCUCCJ-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.81
Rot. Bonds2

About 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile

4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile (PubChem CID 107533140) has the molecular formula C14H7BrFN3S and a molecular weight of 348.20 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile
PubChem CID107533140
Molecular FormulaC14H7BrFN3S
Molecular Weight348.20 g/mol
Exact Mass346.95
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2nc3ccccc3s2)c(F)c1Br
InChIInChI=1S/C14H7BrFN3S/c15-12-8(7-17)5-6-10(13(12)16)19-14-18-9-3-1-2-4-11(9)20-14/h1-6H,(H,18,19)
InChIKeySLCXWHNNPCUCCJ-UHFFFAOYSA-N
XLogP4.81
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 28832810
3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile
CID 102815155
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
CID 43657843
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
CID 107532976
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862
N-(2-bromo-1,3-thiazol-4-yl)-1,3-benzothiazol-2-amine
CID 175658877
N-(4-bromo-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 175655892
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile
CID 82708015
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile (CID 107533140) is 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile is N#Cc1ccc(Nc2nc3ccccc3s2)c(F)c1Br.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile?
The InChIKey is SLCXWHNNPCUCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFN3S/c15-12-8(7-17)5-6-10(13(12)16)19-14-18-9-3-1-2-4-11(9)20-14/h1-6H,(H,18,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile?
4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile has a molecular weight of 348.20 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107533140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).