2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole

C24H23N3S — CID 159440048

IUPAC2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(Cc3cccnc3N3CC(C)(C)c4ccccc43)nc2c1
InChIInChI=1S/C24H23N3S/c1-16-10-11-21-19(13-16)26-22(28-21)14-17-7-6-12-25-23(17)27-15-24(2,3)18-8-4-5-9-20(18)27/h4-13H,14-15H2,1-3H3
InChIKeyYNILXXXEMKRFBR-UHFFFAOYSA-N
MW385.54 g/mol
LogP6.02
Rot. Bonds3

About 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole

2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole (PubChem CID 159440048) has the molecular formula C24H23N3S and a molecular weight of 385.54 g/mol. Its IUPAC name is 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole
PubChem CID159440048
Molecular FormulaC24H23N3S
Molecular Weight385.54 g/mol
Exact Mass385.16
IUPAC Name2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(Cc3cccnc3N3CC(C)(C)c4ccccc43)nc2c1
InChIInChI=1S/C24H23N3S/c1-16-10-11-21-19(13-16)26-22(28-21)14-17-7-6-12-25-23(17)27-15-24(2,3)18-8-4-5-9-20(18)27/h4-13H,14-15H2,1-3H3
InChIKeyYNILXXXEMKRFBR-UHFFFAOYSA-N
XLogP6.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole with MolForge

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Related Compounds

3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 22148883
3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345737
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
3,3-dimethyl-1-(4-methyl-1,3,5-triazin-2-yl)-2H-indole
CID 166973242
5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 62309454
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea
CID 11627582
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
5-methyl-2-(2-piperidin-2-ylethyl)-1,3-benzothiazole
CID 55049751
N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine
CID 79274818

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole (CID 159440048) is 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole is Cc1ccc2sc(Cc3cccnc3N3CC(C)(C)c4ccccc43)nc2c1.
What is the InChIKey of 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole?
The InChIKey is YNILXXXEMKRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3S/c1-16-10-11-21-19(13-16)26-22(28-21)14-17-7-6-12-25-23(17)27-15-24(2,3)18-8-4-5-9-20(18)27/h4-13H,14-15H2,1-3H3.
What are the key properties of 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole?
2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole has a molecular weight of 385.54 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]methyl]-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 159440048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).