4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile

C15H11BrN4S — CID 107787232

IUPAC4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
SMILESCc1nc2cc(Nc3ccc(C#N)cc3Br)c(N)cc2s1
InChIInChI=1S/C15H11BrN4S/c1-8-19-14-6-13(11(18)5-15(14)21-8)20-12-3-2-9(7-17)4-10(12)16/h2-6,20H,18H2,1H3
InChIKeyXEVHKNHBYPPVKV-UHFFFAOYSA-N
MW359.25 g/mol
LogP4.56
Rot. Bonds2

About 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile

4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile (PubChem CID 107787232) has the molecular formula C15H11BrN4S and a molecular weight of 359.25 g/mol. Its IUPAC name is 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
PubChem CID107787232
Molecular FormulaC15H11BrN4S
Molecular Weight359.25 g/mol
Exact Mass357.99
IUPAC Name4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
SMILESCc1nc2cc(Nc3ccc(C#N)cc3Br)c(N)cc2s1
InChIInChI=1S/C15H11BrN4S/c1-8-19-14-6-13(11(18)5-15(14)21-8)20-12-3-2-9(7-17)4-10(12)16/h2-6,20H,18H2,1H3
InChIKeyXEVHKNHBYPPVKV-UHFFFAOYSA-N
XLogP4.56
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile
CID 43450566
5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107608983
5-N-(4-fluoro-2-methylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450580
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
5-N-(2,5-dimethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450560
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
4-(3-amino-2-methylanilino)-3-bromobenzonitrile
CID 107787207
3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795220
3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 82797072
5-N-(2,6-dichlorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 65468508
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450598

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile?
The IUPAC name of 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile (CID 107787232) is 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile is Cc1nc2cc(Nc3ccc(C#N)cc3Br)c(N)cc2s1.
What is the InChIKey of 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile?
The InChIKey is XEVHKNHBYPPVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4S/c1-8-19-14-6-13(11(18)5-15(14)21-8)20-12-3-2-9(7-17)4-10(12)16/h2-6,20H,18H2,1H3.
What are the key properties of 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile?
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile has a molecular weight of 359.25 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile is sourced from PubChem (CID 107787232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).