2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline

C12H13FN2O2S — CID 84595025

IUPAC2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCOc1cc(F)c(NCc2cscn2)cc1OC
InChIInChI=1S/C12H13FN2O2S/c1-16-11-3-9(13)10(4-12(11)17-2)14-5-8-6-18-7-15-8/h3-4,6-7,14H,5H2,1-2H3
InChIKeyNPHBQDKUKYFWLW-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.91
Rot. Bonds5

About 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline

2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 84595025) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID84595025
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCOc1cc(F)c(NCc2cscn2)cc1OC
InChIInChI=1S/C12H13FN2O2S/c1-16-11-3-9(13)10(4-12(11)17-2)14-5-8-6-18-7-15-8/h3-4,6-7,14H,5H2,1-2H3
InChIKeyNPHBQDKUKYFWLW-UHFFFAOYSA-N
XLogP2.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline 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

2,4-dibromo-5-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103412233
2-fluoro-5-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60688792
5-tert-butyl-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687872
5-bromo-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61223553
5-chloro-2-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696679
2-fluoro-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830940
1-(3-fluoro-4-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 61221723
2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 115877205
2-amino-4-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825433
4-chloro-3-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107268113
N-[4-fluoro-3-(1,3-thiazol-4-ylmethylamino)phenyl]acetamide
CID 61170227
3,4-difluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687488

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline (CID 84595025) is 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline is COc1cc(F)c(NCc2cscn2)cc1OC.
What is the InChIKey of 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is NPHBQDKUKYFWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-16-11-3-9(13)10(4-12(11)17-2)14-5-8-6-18-7-15-8/h3-4,6-7,14H,5H2,1-2H3.
What are the key properties of 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 268.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 84595025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).