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

C11H9Cl2FN2S — CID 168581114

IUPAC5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
SMILESCc1cc(F)c(NCc2cnc(Cl)s2)cc1Cl
InChIInChI=1S/C11H9Cl2FN2S/c1-6-2-9(14)10(3-8(6)12)15-4-7-5-16-11(13)17-7/h2-3,5,15H,4H2,1H3
InChIKeyULTXWVULTZKQRL-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.51
Rot. Bonds3

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

5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline (PubChem CID 168581114) has the molecular formula C11H9Cl2FN2S and a molecular weight of 291.18 g/mol. Its IUPAC name is 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline.

Molecular Properties

Compound Name5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
PubChem CID168581114
Molecular FormulaC11H9Cl2FN2S
Molecular Weight291.18 g/mol
Exact Mass289.98
IUPAC Name5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
SMILESCc1cc(F)c(NCc2cnc(Cl)s2)cc1Cl
InChIInChI=1S/C11H9Cl2FN2S/c1-6-2-9(14)10(3-8(6)12)15-4-7-5-16-11(13)17-7/h2-3,5,15H,4H2,1H3
InChIKeyULTXWVULTZKQRL-UHFFFAOYSA-N
XLogP4.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
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]-2-fluoro-4-phenylaniline
CID 168582121
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 168583886
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
CID 168581330
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenol
CID 168580346
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline?
The IUPAC name of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline (CID 168581114) is 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline.
What is the SMILES notation for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline?
The canonical SMILES for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline is Cc1cc(F)c(NCc2cnc(Cl)s2)cc1Cl.
What is the InChIKey of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline?
The InChIKey is ULTXWVULTZKQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN2S/c1-6-2-9(14)10(3-8(6)12)15-4-7-5-16-11(13)17-7/h2-3,5,15H,4H2,1H3.
What are the key properties of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline?
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline has a molecular weight of 291.18 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline is sourced from PubChem (CID 168581114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).