2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline

C11H7BrClF3N2S2 — CID 168583195

IUPAC2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccc(NCc2cnc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H7BrClF3N2S2/c12-8-3-6(20-11(14,15)16)1-2-9(8)17-4-7-5-18-10(13)19-7/h1-3,5,17H,4H2
InChIKeyIIVXWYSZXKDOJQ-UHFFFAOYSA-N
MW403.68 g/mol
LogP5.78
Rot. Bonds4

About 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 168583195) has the molecular formula C11H7BrClF3N2S2 and a molecular weight of 403.68 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID168583195
Molecular FormulaC11H7BrClF3N2S2
Molecular Weight403.68 g/mol
Exact Mass401.89
IUPAC Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccc(NCc2cnc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H7BrClF3N2S2/c12-8-3-6(20-11(14,15)16)1-2-9(8)17-4-7-5-18-10(13)19-7/h1-3,5,17H,4H2
InChIKeyIIVXWYSZXKDOJQ-UHFFFAOYSA-N
XLogP5.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
CID 168581583
3-bromo-2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168581043
2-bromo-4-chloro-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168581614
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 168580126
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (CID 168583195) is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is FC(F)(F)Sc1ccc(NCc2cnc(Cl)s2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is IIVXWYSZXKDOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClF3N2S2/c12-8-3-6(20-11(14,15)16)1-2-9(8)17-4-7-5-18-10(13)19-7/h1-3,5,17H,4H2.
What are the key properties of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 403.68 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 168583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).