N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide

C21H15ClFN3OS — CID 162661932

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide
SMILESO=C(CNc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15ClFN3OS/c22-16-11-15(9-10-17(16)23)24-12-20(27)25-14-7-5-13(6-8-14)21-26-18-3-1-2-4-19(18)28-21/h1-11,24H,12H2,(H,25,27)
InChIKeyLYRNDADZKSGDCC-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.81
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide (PubChem CID 162661932) has the molecular formula C21H15ClFN3OS and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide
PubChem CID162661932
Molecular FormulaC21H15ClFN3OS
Molecular Weight411.89 g/mol
Exact Mass411.06
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide
SMILESO=C(CNc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15ClFN3OS/c22-16-11-15(9-10-17(16)23)24-12-20(27)25-14-7-5-13(6-8-14)21-26-18-3-1-2-4-19(18)28-21/h1-11,24H,12H2,(H,25,27)
InChIKeyLYRNDADZKSGDCC-UHFFFAOYSA-N
XLogP5.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide (CID 162661932) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide is O=C(CNc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide?
The InChIKey is LYRNDADZKSGDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3OS/c22-16-11-15(9-10-17(16)23)24-12-20(27)25-14-7-5-13(6-8-14)21-26-18-3-1-2-4-19(18)28-21/h1-11,24H,12H2,(H,25,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide has a molecular weight of 411.89 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-fluoroanilino)acetamide is sourced from PubChem (CID 162661932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).