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

C21H13Cl3N2O2S — CID 5038970

IUPACN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
InChIInChI=1S/C21H13Cl3N2O2S/c22-12-5-7-13(8-6-12)28-11-20(27)25-18-9-14(15(23)10-16(18)24)21-26-17-3-1-2-4-19(17)29-21/h1-10H,11H2,(H,25,27)
InChIKeyGTLSTHWRIGVOGL-UHFFFAOYSA-N
MW463.77 g/mol
LogP6.94
Rot. Bonds5

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

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 5038970) has the molecular formula C21H13Cl3N2O2S and a molecular weight of 463.77 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
PubChem CID5038970
Molecular FormulaC21H13Cl3N2O2S
Molecular Weight463.77 g/mol
Exact Mass461.98
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
InChIInChI=1S/C21H13Cl3N2O2S/c22-12-5-7-13(8-6-12)28-11-20(27)25-18-9-14(15(23)10-16(18)24)21-26-17-3-1-2-4-19(17)29-21/h1-10H,11H2,(H,25,27)
InChIKeyGTLSTHWRIGVOGL-UHFFFAOYSA-N
XLogP6.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.77
LogP ≤ 56.94
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-tert-butylphenoxy)acetamide
CID 3942758
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide
CID 4233678
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 42999622
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
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7919354
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
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]-3-chloro-4-ethoxybenzamide
CID 4517418
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3967066

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide (CID 5038970) is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is GTLSTHWRIGVOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2O2S/c22-12-5-7-13(8-6-12)28-11-20(27)25-18-9-14(15(23)10-16(18)24)21-26-17-3-1-2-4-19(17)29-21/h1-10H,11H2,(H,25,27).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide?
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 463.77 g/mol, XLogP of 6.94, 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-chlorophenoxy)acetamide is sourced from PubChem (CID 5038970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).