N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine

C15H12ClFN2S — CID 114841659

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NCc3cc(Cl)ccc3F)cc2s1
InChIInChI=1S/C15H12ClFN2S/c1-9-19-14-5-3-12(7-15(14)20-9)18-8-10-6-11(16)2-4-13(10)17/h2-7,18H,8H2,1H3
InChIKeyLAWRHUUTCQAVSY-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.01
Rot. Bonds3

About N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine

N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine (PubChem CID 114841659) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
PubChem CID114841659
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NCc3cc(Cl)ccc3F)cc2s1
InChIInChI=1S/C15H12ClFN2S/c1-9-19-14-5-3-12(7-15(14)20-9)18-8-10-6-11(16)2-4-13(10)17/h2-7,18H,8H2,1H3
InChIKeyLAWRHUUTCQAVSY-UHFFFAOYSA-N
XLogP5.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682594
N-[(3,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231098
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43230996
N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 81437224
4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 43682810
N-[(2-ethoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231044
2-methyl-N-octyl-1,3-benzothiazol-6-amine
CID 43682586
2-methyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 43682641
3-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 43682648
N-[(3-aminothiophen-2-yl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 66387136
2-methyl-N-[(2-methylpyrazol-3-yl)methyl]-1,3-benzothiazol-6-amine
CID 43682709
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
CID 54977814

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine (CID 114841659) is N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine is Cc1nc2ccc(NCc3cc(Cl)ccc3F)cc2s1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The InChIKey is LAWRHUUTCQAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-9-19-14-5-3-12(7-15(14)20-9)18-8-10-6-11(16)2-4-13(10)17/h2-7,18H,8H2,1H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine has a molecular weight of 306.79 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 114841659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).