1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine

C17H16FN3S — CID 153362548

IUPAC1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine
SMILESC=C(Nc1cc(C)cc(F)c1)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C17H16FN3S/c1-10-4-5-15-16(8-10)22-17(21-15)20-12(3)19-14-7-11(2)6-13(18)9-14/h4-9,19H,3H2,1-2H3,(H,20,21)
InChIKeyLEWNZPDJJWFEOX-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.05
Rot. Bonds4

About 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine

1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine (PubChem CID 153362548) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine
PubChem CID153362548
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine
SMILESC=C(Nc1cc(C)cc(F)c1)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C17H16FN3S/c1-10-4-5-15-16(8-10)22-17(21-15)20-12(3)19-14-7-11(2)6-13(18)9-14/h4-9,19H,3H2,1-2H3,(H,20,21)
InChIKeyLEWNZPDJJWFEOX-UHFFFAOYSA-N
XLogP5.05
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine 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

6-fluoro-N-(3-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79143900
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
2-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 79765196
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
6-fluoro-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 108789697
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
2-chloro-4,5-difluoro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701477
N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine
CID 58033166

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine?
The IUPAC name of 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine (CID 153362548) is 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine.
What is the SMILES notation for 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine?
The canonical SMILES for 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine is C=C(Nc1cc(C)cc(F)c1)Nc1nc2ccc(C)cc2s1.
What is the InChIKey of 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine?
The InChIKey is LEWNZPDJJWFEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-10-4-5-15-16(8-10)22-17(21-15)20-12(3)19-14-7-11(2)6-13(18)9-14/h4-9,19H,3H2,1-2H3,(H,20,21).
What are the key properties of 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine?
1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine has a molecular weight of 313.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-fluoro-5-methylphenyl)-1-N'-(6-methyl-1,3-benzothiazol-2-yl)ethene-1,1-diamine is sourced from PubChem (CID 153362548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).