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

C10H6BrClFIN2S — CID 168583459

IUPAC2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
SMILESFc1cc(NCc2cnc(Cl)s2)c(Br)cc1I
InChIInChI=1S/C10H6BrClFIN2S/c11-6-1-8(14)7(13)2-9(6)15-3-5-4-16-10(12)17-5/h1-2,4,15H,3H2
InChIKeyQXDAVPIKORITPS-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.91
Rot. Bonds3

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

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline (PubChem CID 168583459) has the molecular formula C10H6BrClFIN2S and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
PubChem CID168583459
Molecular FormulaC10H6BrClFIN2S
Molecular Weight447.50 g/mol
Exact Mass445.82
IUPAC Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
SMILESFc1cc(NCc2cnc(Cl)s2)c(Br)cc1I
InChIInChI=1S/C10H6BrClFIN2S/c11-6-1-8(14)7(13)2-9(6)15-3-5-4-16-10(12)17-5/h1-2,4,15H,3H2
InChIKeyQXDAVPIKORITPS-UHFFFAOYSA-N
XLogP4.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 168583195
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1H-indazol-6-amine
CID 168582775
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
CID 168583999
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
CID 168581114
2-bromo-4-chloro-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168581614
4-bromo-3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168580141
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
CID 168582660
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline?
The IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline (CID 168583459) is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline.
What is the SMILES notation for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline?
The canonical SMILES for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline is Fc1cc(NCc2cnc(Cl)s2)c(Br)cc1I.
What is the InChIKey of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline?
The InChIKey is QXDAVPIKORITPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClFIN2S/c11-6-1-8(14)7(13)2-9(6)15-3-5-4-16-10(12)17-5/h1-2,4,15H,3H2.
What are the key properties of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline?
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline has a molecular weight of 447.50 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline is sourced from PubChem (CID 168583459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).