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

C11H9BrClIN2S — CID 168582754

IUPAC4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
SMILESCc1c(Br)ccc(NCc2cnc(Cl)s2)c1I
InChIInChI=1S/C11H9BrClIN2S/c1-6-8(12)2-3-9(10(6)14)15-4-7-5-16-11(13)17-7/h2-3,5,15H,4H2,1H3
InChIKeyYVBMLADNMOXQBQ-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.08
Rot. Bonds3

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

4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline (PubChem CID 168582754) has the molecular formula C11H9BrClIN2S and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
PubChem CID168582754
Molecular FormulaC11H9BrClIN2S
Molecular Weight443.54 g/mol
Exact Mass441.84
IUPAC Name4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
SMILESCc1c(Br)ccc(NCc2cnc(Cl)s2)c1I
InChIInChI=1S/C11H9BrClIN2S/c1-6-8(12)2-3-9(10(6)14)15-4-7-5-16-11(13)17-7/h2-3,5,15H,4H2,1H3
InChIKeyYVBMLADNMOXQBQ-UHFFFAOYSA-N
XLogP5.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 168579882
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline
CID 168584467
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459
3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103697075
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
2-bromo-4-chloro-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168581614
3-bromo-2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168581043
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 168583195
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline?
The IUPAC name of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline (CID 168582754) is 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline is Cc1c(Br)ccc(NCc2cnc(Cl)s2)c1I.
What is the InChIKey of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline?
The InChIKey is YVBMLADNMOXQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClIN2S/c1-6-8(12)2-3-9(10(6)14)15-4-7-5-16-11(13)17-7/h2-3,5,15H,4H2,1H3.
What are the key properties of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline?
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline has a molecular weight of 443.54 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline is sourced from PubChem (CID 168582754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).