N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide

C27H26Cl2N2O2S — CID 17098725

IUPACN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N2O2S/c1-26(2,3)16-10-12-17(13-11-16)33-27(4,5)25(32)31-22-14-18(19(28)15-20(22)29)24-30-21-8-6-7-9-23(21)34-24/h6-15H,1-5H3,(H,31,32)
InChIKeyKGLHQSILMQHHFY-UHFFFAOYSA-N
MW513.49 g/mol
LogP8.36
Rot. Bonds5

About N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide (PubChem CID 17098725) has the molecular formula C27H26Cl2N2O2S and a molecular weight of 513.49 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
PubChem CID17098725
Molecular FormulaC27H26Cl2N2O2S
Molecular Weight513.49 g/mol
Exact Mass512.11
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N2O2S/c1-26(2,3)16-10-12-17(13-11-16)33-27(4,5)25(32)31-22-14-18(19(28)15-20(22)29)24-30-21-8-6-7-9-23(21)34-24/h6-15H,1-5H3,(H,31,32)
InChIKeyKGLHQSILMQHHFY-UHFFFAOYSA-N
XLogP8.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 58.36
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-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide
CID 3942758
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide
CID 4233678
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 5038970
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3266914
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4651005
N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2,2-dimethylpropanamide
CID 17100705
2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 17336266
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide (CID 17098725) is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The InChIKey is KGLHQSILMQHHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O2S/c1-26(2,3)16-10-12-17(13-11-16)33-27(4,5)25(32)31-22-14-18(19(28)15-20(22)29)24-30-21-8-6-7-9-23(21)34-24/h6-15H,1-5H3,(H,31,32).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide has a molecular weight of 513.49 g/mol, XLogP of 8.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide is sourced from PubChem (CID 17098725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).