2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole

C16H17BrN2S — CID 116626215

IUPAC2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1csc(Cn2ccc3c(Br)cccc32)n1
InChIInChI=1S/C16H17BrN2S/c1-16(2,3)14-10-20-15(18-14)9-19-8-7-11-12(17)5-4-6-13(11)19/h4-8,10H,9H2,1-3H3
InChIKeyORCYVOSPKWTSSH-UHFFFAOYSA-N
MW349.30 g/mol
LogP5.21
Rot. Bonds2

About 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole

2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole (PubChem CID 116626215) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole
PubChem CID116626215
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1csc(Cn2ccc3c(Br)cccc32)n1
InChIInChI=1S/C16H17BrN2S/c1-16(2,3)14-10-20-15(18-14)9-19-8-7-11-12(17)5-4-6-13(11)19/h4-8,10H,9H2,1-3H3
InChIKeyORCYVOSPKWTSSH-UHFFFAOYSA-N
XLogP5.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-[(4-fluoroindol-1-yl)methyl]-1,3-thiazole
CID 82793763
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]indol-7-amine
CID 114935834
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyridin-2-one
CID 115687910
5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 115886597
6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-methylpyrrolo[2,3-c]pyridin-7-one
CID 126773472
4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole
CID 116626077
4-bromo-1-[(2-methyltetrazol-5-yl)methyl]indole
CID 107054442
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]indole
CID 116626089
4-bromo-1-[(3,4-dichlorophenyl)methyl]indole
CID 116626065
2-[(3-bromophenyl)methyl]-4-tert-butyl-1,3-thiazole
CID 113415601
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625212
4-bromo-1-[(2-methoxyphenyl)methyl]indole
CID 116626014

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The IUPAC name of 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole (CID 116626215) is 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole is CC(C)(C)c1csc(Cn2ccc3c(Br)cccc32)n1.
What is the InChIKey of 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The InChIKey is ORCYVOSPKWTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-16(2,3)14-10-20-15(18-14)9-19-8-7-11-12(17)5-4-6-13(11)19/h4-8,10H,9H2,1-3H3.
What are the key properties of 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole has a molecular weight of 349.30 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromoindol-1-yl)methyl]-4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 116626215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).