N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline

C17H16F2N2OS — CID 19439326

IUPACN-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2nc3cc(F)cc(F)c3s2)cc1
InChIInChI=1S/C17H16F2N2OS/c1-2-7-22-13-5-3-12(4-6-13)20-10-16-21-15-9-11(18)8-14(19)17(15)23-16/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyPVMCLIMYKMEXCW-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.98
Rot. Bonds6

About N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline

N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline (PubChem CID 19439326) has the molecular formula C17H16F2N2OS and a molecular weight of 334.39 g/mol. Its IUPAC name is N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline.

Molecular Properties

Compound NameN-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline
PubChem CID19439326
Molecular FormulaC17H16F2N2OS
Molecular Weight334.39 g/mol
Exact Mass334.10
IUPAC NameN-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2nc3cc(F)cc(F)c3s2)cc1
InChIInChI=1S/C17H16F2N2OS/c1-2-7-22-13-5-3-12(4-6-13)20-10-16-21-15-9-11(18)8-14(19)17(15)23-16/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyPVMCLIMYKMEXCW-UHFFFAOYSA-N
XLogP4.98
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline 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

N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline
CID 19439570
4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63656225
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452826
N-[(3-fluoro-4-methylphenyl)methyl]-4-propoxyaniline
CID 63645716
N-[(5-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 105370985
N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline
CID 19439539
N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline
CID 19439543
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine
CID 112753914
N'-(2-fluorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54810146

Frequently Asked Questions

What is the IUPAC name of N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline?
The IUPAC name of N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline (CID 19439326) is N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline.
What is the SMILES notation for N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline?
The canonical SMILES for N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2nc3cc(F)cc(F)c3s2)cc1.
What is the InChIKey of N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline?
The InChIKey is PVMCLIMYKMEXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2OS/c1-2-7-22-13-5-3-12(4-6-13)20-10-16-21-15-9-11(18)8-14(19)17(15)23-16/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline?
N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline has a molecular weight of 334.39 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline is sourced from PubChem (CID 19439326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).