2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline

C15H18Br2N2OS — CID 103412256

IUPAC2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2csc(C(C)(C)C)n2)c(Br)cc1Br
InChIInChI=1S/C15H18Br2N2OS/c1-15(2,3)14-19-9(8-21-14)7-18-12-6-13(20-4)11(17)5-10(12)16/h5-6,8,18H,7H2,1-4H3
InChIKeyDMFDLNIVNWNQJU-UHFFFAOYSA-N
MW434.20 g/mol
LogP5.59
Rot. Bonds4

About 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline

2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline (PubChem CID 103412256) has the molecular formula C15H18Br2N2OS and a molecular weight of 434.20 g/mol. Its IUPAC name is 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline
PubChem CID103412256
Molecular FormulaC15H18Br2N2OS
Molecular Weight434.20 g/mol
Exact Mass431.95
IUPAC Name2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2csc(C(C)(C)C)n2)c(Br)cc1Br
InChIInChI=1S/C15H18Br2N2OS/c1-15(2,3)14-19-9(8-21-14)7-18-12-6-13(20-4)11(17)5-10(12)16/h5-6,8,18H,7H2,1-4H3
InChIKeyDMFDLNIVNWNQJU-UHFFFAOYSA-N
XLogP5.59
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.20
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dibromo-5-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103412233
1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 86843042
2,4-dibromo-5-methoxy-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
CID 103413115
2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline
CID 103412784
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-fluoroaniline
CID 115686019
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 115703933
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(difluoromethoxy)aniline
CID 115686029
2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline
CID 103412974
5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline
CID 99701326
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 115777221

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline?
The IUPAC name of 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline (CID 103412256) is 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline is COc1cc(NCc2csc(C(C)(C)C)n2)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline?
The InChIKey is DMFDLNIVNWNQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2N2OS/c1-15(2,3)14-19-9(8-21-14)7-18-12-6-13(20-4)11(17)5-10(12)16/h5-6,8,18H,7H2,1-4H3.
What are the key properties of 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline?
2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline has a molecular weight of 434.20 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 103412256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).