2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole

C19H18N2S — CID 175470914

IUPAC2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole
SMILESCC1CCC(c2ccc(-c3nc4ccccc4s3)cc2)=NC1
InChIInChI=1S/C19H18N2S/c1-13-6-11-16(20-12-13)14-7-9-15(10-8-14)19-21-17-4-2-3-5-18(17)22-19/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyJNIMSLUYSJLYEE-UHFFFAOYSA-N
MW306.43 g/mol
LogP5.18
Rot. Bonds2

About 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole

2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole (PubChem CID 175470914) has the molecular formula C19H18N2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole
PubChem CID175470914
Molecular FormulaC19H18N2S
Molecular Weight306.43 g/mol
Exact Mass306.12
IUPAC Name2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole
SMILESCC1CCC(c2ccc(-c3nc4ccccc4s3)cc2)=NC1
InChIInChI=1S/C19H18N2S/c1-13-6-11-16(20-12-13)14-7-9-15(10-8-14)19-21-17-4-2-3-5-18(17)22-19/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyJNIMSLUYSJLYEE-UHFFFAOYSA-N
XLogP5.18
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[(2,2-dimethyloxetan-3-yl)methyl]-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazole
CID 175470885
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine
CID 169112286
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole
CID 169112319
N-methyl-N-[[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]methyl]propan-2-amine
CID 166022663

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole (CID 175470914) is 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole is CC1CCC(c2ccc(-c3nc4ccccc4s3)cc2)=NC1.
What is the InChIKey of 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole?
The InChIKey is JNIMSLUYSJLYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S/c1-13-6-11-16(20-12-13)14-7-9-15(10-8-14)19-21-17-4-2-3-5-18(17)22-19/h2-5,7-10,13H,6,11-12H2,1H3.
What are the key properties of 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole?
2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole has a molecular weight of 306.43 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 175470914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).