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

C12H11Br2ClN2S — CID 168579882

IUPAC2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
SMILESCc1cc(NCc2cnc(Cl)s2)c(Br)c(C)c1Br
InChIInChI=1S/C12H11Br2ClN2S/c1-6-3-9(11(14)7(2)10(6)13)16-4-8-5-17-12(15)18-8/h3,5,16H,4H2,1-2H3
InChIKeyRCHLFXFURKPTRI-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.55
Rot. Bonds3

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

2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline (PubChem CID 168579882) has the molecular formula C12H11Br2ClN2S and a molecular weight of 410.56 g/mol. Its IUPAC name is 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
PubChem CID168579882
Molecular FormulaC12H11Br2ClN2S
Molecular Weight410.56 g/mol
Exact Mass407.87
IUPAC Name2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
SMILESCc1cc(NCc2cnc(Cl)s2)c(Br)c(C)c1Br
InChIInChI=1S/C12H11Br2ClN2S/c1-6-3-9(11(14)7(2)10(6)13)16-4-8-5-17-12(15)18-8/h3,5,16H,4H2,1-2H3
InChIKeyRCHLFXFURKPTRI-UHFFFAOYSA-N
XLogP5.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
CID 168581114
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 168583886
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
3,5-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168584230
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-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline?
The IUPAC name of 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline (CID 168579882) is 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline.
What is the SMILES notation for 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline?
The canonical SMILES for 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline is Cc1cc(NCc2cnc(Cl)s2)c(Br)c(C)c1Br.
What is the InChIKey of 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline?
The InChIKey is RCHLFXFURKPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2ClN2S/c1-6-3-9(11(14)7(2)10(6)13)16-4-8-5-17-12(15)18-8/h3,5,16H,4H2,1-2H3.
What are the key properties of 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline?
2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline has a molecular weight of 410.56 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline is sourced from PubChem (CID 168579882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).