6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine

C26H23N3S2 — CID 108775753

IUPAC6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCCc1ccc2nc(NCc3ccc(-c4nc(-c5ccc(C)cc5)cs4)cc3)sc2c1
InChIInChI=1S/C26H23N3S2/c1-3-18-8-13-22-24(14-18)31-26(29-22)27-15-19-6-11-21(12-7-19)25-28-23(16-30-25)20-9-4-17(2)5-10-20/h4-14,16H,3,15H2,1-2H3,(H,27,29)
InChIKeyXILOHKJIOSDEBU-UHFFFAOYSA-N
MW441.63 g/mol
LogP7.57
Rot. Bonds6

About 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine

6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 108775753) has the molecular formula C26H23N3S2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine
PubChem CID108775753
Molecular FormulaC26H23N3S2
Molecular Weight441.63 g/mol
Exact Mass441.13
IUPAC Name6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCCc1ccc2nc(NCc3ccc(-c4nc(-c5ccc(C)cc5)cs4)cc3)sc2c1
InChIInChI=1S/C26H23N3S2/c1-3-18-8-13-22-24(14-18)31-26(29-22)27-15-19-6-11-21(12-7-19)25-28-23(16-30-25)20-9-4-17(2)5-10-20/h4-14,16H,3,15H2,1-2H3,(H,27,29)
InChIKeyXILOHKJIOSDEBU-UHFFFAOYSA-N
XLogP7.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 108771426
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 79142596
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
6-ethyl-N-[(2-methyl-3-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 162380533
6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine
CID 108775741
2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine
CID 108775751
N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142176
6-ethyl-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 162380372
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 102448175
N-(4,6-dimethylpyrimidin-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108778357

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine (CID 108775753) is 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine is CCc1ccc2nc(NCc3ccc(-c4nc(-c5ccc(C)cc5)cs4)cc3)sc2c1.
What is the InChIKey of 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is XILOHKJIOSDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3S2/c1-3-18-8-13-22-24(14-18)31-26(29-22)27-15-19-6-11-21(12-7-19)25-28-23(16-30-25)20-9-4-17(2)5-10-20/h4-14,16H,3,15H2,1-2H3,(H,27,29).
What are the key properties of 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine?
6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 441.63 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108775753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).