N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide

C22H15Cl3N2O2S — CID 3530730

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C22H15Cl3N2O2S/c1-12(29-19-9-6-13(23)10-17(19)25)21(28)26-14-7-8-15(16(24)11-14)22-27-18-4-2-3-5-20(18)30-22/h2-12H,1H3,(H,26,28)
InChIKeyRQNHSBJFFSRMCH-UHFFFAOYSA-N
MW477.80 g/mol
LogP7.33
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 3530730) has the molecular formula C22H15Cl3N2O2S and a molecular weight of 477.80 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID3530730
Molecular FormulaC22H15Cl3N2O2S
Molecular Weight477.80 g/mol
Exact Mass475.99
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C22H15Cl3N2O2S/c1-12(29-19-9-6-13(23)10-17(19)25)21(28)26-14-7-8-15(16(24)11-14)22-27-18-4-2-3-5-20(18)30-22/h2-12H,1H3,(H,26,28)
InChIKeyRQNHSBJFFSRMCH-UHFFFAOYSA-N
XLogP7.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.80
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide 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-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3334302
(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 124542374
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4664403
(2R)-2-(2,4-dichlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 7723467
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2676975
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide
CID 16549812
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
CID 28677019
(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)propanamide
CID 697237

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide (CID 3530730) is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is RQNHSBJFFSRMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O2S/c1-12(29-19-9-6-13(23)10-17(19)25)21(28)26-14-7-8-15(16(24)11-14)22-27-18-4-2-3-5-20(18)30-22/h2-12H,1H3,(H,26,28).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide?
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 477.80 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 3530730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).