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

C12H12BrClN2S — CID 81263663

IUPAC2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCCc1ncc(CNc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H12BrClN2S/c1-2-12-16-7-9(17-12)6-15-11-4-3-8(14)5-10(11)13/h3-5,7,15H,2,6H2,1H3
InChIKeyRGTPTZYIRVHIAP-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.73
Rot. Bonds4

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

2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 81263663) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID81263663
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCCc1ncc(CNc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H12BrClN2S/c1-2-12-16-7-9(17-12)6-15-11-4-3-8(14)5-10(11)13/h3-5,7,15H,2,6H2,1H3
InChIKeyRGTPTZYIRVHIAP-UHFFFAOYSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 81263479
4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 54883132
1-(2-bromo-4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103816338
4-bromo-2-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 54883288
4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 60983542
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methylaniline
CID 60983133
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methylaniline
CID 54883805
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 54883669
2,6-dichloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 83078204
N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide
CID 60981950
methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60982784
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxyaniline
CID 54883557

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline (CID 81263663) is 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline is CCc1ncc(CNc2ccc(Cl)cc2Br)s1.
What is the InChIKey of 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is RGTPTZYIRVHIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-2-12-16-7-9(17-12)6-15-11-4-3-8(14)5-10(11)13/h3-5,7,15H,2,6H2,1H3.
What are the key properties of 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 331.67 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 81263663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).