3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile

C14H8BrN3S — CID 102815155

IUPAC3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(Nc2nc3ccccc3s2)c1
InChIInChI=1S/C14H8BrN3S/c15-10-5-9(8-16)6-11(7-10)17-14-18-12-3-1-2-4-13(12)19-14/h1-7H,(H,17,18)
InChIKeyWQIDKODJSMQDCK-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.67
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile

3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile (PubChem CID 102815155) has the molecular formula C14H8BrN3S and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile
PubChem CID102815155
Molecular FormulaC14H8BrN3S
Molecular Weight330.21 g/mol
Exact Mass328.96
IUPAC Name3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(Nc2nc3ccccc3s2)c1
InChIInChI=1S/C14H8BrN3S/c15-10-5-9(8-16)6-11(7-10)17-14-18-12-3-1-2-4-13(12)19-14/h1-7H,(H,17,18)
InChIKeyWQIDKODJSMQDCK-UHFFFAOYSA-N
XLogP4.67
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
CID 102817475
N-naphthalen-2-yl-1,3-benzothiazol-2-amine
CID 54164580
3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 43306836
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
4-(1,3-benzothiazol-2-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107533140
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile
CID 102816657
N-(4-bromo-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 175655892
N-(2-bromo-1,3-thiazol-4-yl)-1,3-benzothiazol-2-amine
CID 175658877
N-(4-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 2360618
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile (CID 102815155) is 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile is N#Cc1cc(Br)cc(Nc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile?
The InChIKey is WQIDKODJSMQDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3S/c15-10-5-9(8-16)6-11(7-10)17-14-18-12-3-1-2-4-13(12)19-14/h1-7H,(H,17,18).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile?
3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile has a molecular weight of 330.21 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile is sourced from PubChem (CID 102815155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).