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

C25H22Cl2N2O2S — CID 3942758

IUPACN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C25H22Cl2N2O2S/c1-25(2,3)15-8-10-16(11-9-15)31-14-23(30)28-21-12-17(18(26)13-19(21)27)24-29-20-6-4-5-7-22(20)32-24/h4-13H,14H2,1-3H3,(H,28,30)
InChIKeyWAFZFPNBKOCPAG-UHFFFAOYSA-N
MW485.44 g/mol
LogP7.59
Rot. Bonds5

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

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide (PubChem CID 3942758) has the molecular formula C25H22Cl2N2O2S and a molecular weight of 485.44 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide
PubChem CID3942758
Molecular FormulaC25H22Cl2N2O2S
Molecular Weight485.44 g/mol
Exact Mass484.08
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C25H22Cl2N2O2S/c1-25(2,3)15-8-10-16(11-9-15)31-14-23(30)28-21-12-17(18(26)13-19(21)27)24-29-20-6-4-5-7-22(20)32-24/h4-13H,14H2,1-3H3,(H,28,30)
InChIKeyWAFZFPNBKOCPAG-UHFFFAOYSA-N
XLogP7.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 5038970
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
CID 17098725
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide
CID 4233678
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 42999622
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
2-(4-tert-butylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380157
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide (CID 3942758) is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide is CC(C)(C)c1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide?
The InChIKey is WAFZFPNBKOCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O2S/c1-25(2,3)15-8-10-16(11-9-15)31-14-23(30)28-21-12-17(18(26)13-19(21)27)24-29-20-6-4-5-7-22(20)32-24/h4-13H,14H2,1-3H3,(H,28,30).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide?
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 485.44 g/mol, XLogP of 7.59, 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)acetamide is sourced from PubChem (CID 3942758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).