N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide

C23H19ClN2O2S — CID 3953542

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C23H19ClN2O2S/c1-23(2,28-18-12-10-16(24)11-13-18)22(27)25-17-7-5-6-15(14-17)21-26-19-8-3-4-9-20(19)29-21/h3-14H,1-2H3,(H,25,27)
InChIKeySRIYPBZOYWUGQN-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.41
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide (PubChem CID 3953542) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
PubChem CID3953542
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C23H19ClN2O2S/c1-23(2,28-18-12-10-16(24)11-13-18)22(27)25-17-7-5-6-15(14-17)21-26-19-8-3-4-9-20(19)29-21/h3-14H,1-2H3,(H,25,27)
InChIKeySRIYPBZOYWUGQN-UHFFFAOYSA-N
XLogP6.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
CID 17274238
N-(2-amino-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680717
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 155943148
2-(4-chlorophenoxy)-2-methyl-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108759708
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 110825743
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide
CID 3311571
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
CID 17098725
2-(4-chlorophenoxy)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 1308911
2-(4-chlorophenoxy)-2-methyl-N-(5-phenyl-1,3-thiazol-2-yl)propanamide
CID 171152519

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide (CID 3953542) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The InChIKey is SRIYPBZOYWUGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-23(2,28-18-12-10-16(24)11-13-18)22(27)25-17-7-5-6-15(14-17)21-26-19-8-3-4-9-20(19)29-21/h3-14H,1-2H3,(H,25,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide has a molecular weight of 422.94 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 3953542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).