N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline

C15H12F2N2S — CID 19439543

IUPACN-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2nc3ccc(F)c(F)c3s2)cc1
InChIInChI=1S/C15H12F2N2S/c1-9-2-4-10(5-3-9)18-8-13-19-12-7-6-11(16)14(17)15(12)20-13/h2-7,18H,8H2,1H3
InChIKeyGQGOUBVOGPAKHS-UHFFFAOYSA-N
MW290.34 g/mol
LogP4.50
Rot. Bonds3

About N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline

N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline (PubChem CID 19439543) has the molecular formula C15H12F2N2S and a molecular weight of 290.34 g/mol. Its IUPAC name is N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline
PubChem CID19439543
Molecular FormulaC15H12F2N2S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC NameN-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2nc3ccc(F)c(F)c3s2)cc1
InChIInChI=1S/C15H12F2N2S/c1-9-2-4-10(5-3-9)18-8-13-19-12-7-6-11(16)14(17)15(12)20-13/h2-7,18H,8H2,1H3
InChIKeyGQGOUBVOGPAKHS-UHFFFAOYSA-N
XLogP4.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline
CID 19439539
N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline
CID 19439570
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 60836038
1-[4-methyl-2-[(4-methylanilino)methyl]-1,3-thiazol-5-yl]ethanone
CID 82121482
N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline
CID 19439326
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839332
N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline
CID 79533516
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-4-methylaniline
CID 63420445
N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-methylaniline
CID 115472350
N-[(5-fluoro-2,3-dihydro-1H-inden-4-yl)methyl]-4-methylaniline
CID 167055520
4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053753

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline?
The IUPAC name of N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline (CID 19439543) is N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline?
The canonical SMILES for N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline is Cc1ccc(NCc2nc3ccc(F)c(F)c3s2)cc1.
What is the InChIKey of N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline?
The InChIKey is GQGOUBVOGPAKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S/c1-9-2-4-10(5-3-9)18-8-13-19-12-7-6-11(16)14(17)15(12)20-13/h2-7,18H,8H2,1H3.
What are the key properties of N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline?
N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline has a molecular weight of 290.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 19439543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).