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

C13H14Br2N2OS — CID 103412784

IUPAC2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2nc(C)c(C)s2)c(Br)cc1Br
InChIInChI=1S/C13H14Br2N2OS/c1-7-8(2)19-13(17-7)6-16-11-5-12(18-3)10(15)4-9(11)14/h4-5,16H,6H2,1-3H3
InChIKeyXKKWMUVKAMSPIT-UHFFFAOYSA-N
MW406.14 g/mol
LogP4.91
Rot. Bonds4

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

2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline (PubChem CID 103412784) has the molecular formula C13H14Br2N2OS and a molecular weight of 406.14 g/mol. Its IUPAC name is 2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline
PubChem CID103412784
Molecular FormulaC13H14Br2N2OS
Molecular Weight406.14 g/mol
Exact Mass403.92
IUPAC Name2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2nc(C)c(C)s2)c(Br)cc1Br
InChIInChI=1S/C13H14Br2N2OS/c1-7-8(2)19-13(17-7)6-16-11-5-12(18-3)10(15)4-9(11)14/h4-5,16H,6H2,1-3H3
InChIKeyXKKWMUVKAMSPIT-UHFFFAOYSA-N
XLogP4.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
2,4-dibromo-5-methoxy-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
CID 103413115
2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline
CID 103412974
2,4-dibromo-5-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103412233
2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline
CID 103412256
2,4-dibromo-N-[(5-fluoro-2-methylphenyl)methyl]-5-methoxyaniline
CID 103413131
6-(2,6-dimethoxyphenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyridin-2-amine
CID 71574011
5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 86817191
2,4-dibromo-5-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 103412284
4-(2,6-dimethoxyphenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 71573956
N'-(2,4-dibromo-5-methoxyphenyl)propane-1,3-diamine
CID 103411364
2,4-dibromo-N-(2-bromoprop-2-enyl)-5-methoxyaniline
CID 103413053

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline?
The IUPAC name of 2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline (CID 103412784) is 2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline is COc1cc(NCc2nc(C)c(C)s2)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline?
The InChIKey is XKKWMUVKAMSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2OS/c1-7-8(2)19-13(17-7)6-16-11-5-12(18-3)10(15)4-9(11)14/h4-5,16H,6H2,1-3H3.
What are the key properties of 2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline?
2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline has a molecular weight of 406.14 g/mol, XLogP of 4.91, 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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 103412784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).