N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide

C23H18Br2N2O2S — CID 17318560

IUPACN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2c(Br)cc(Br)cc2-c2nc3ccccc3s2)cc1C
InChIInChI=1S/C23H18Br2N2O2S/c1-13-7-8-16(9-14(13)2)29-12-21(28)27-22-17(10-15(24)11-18(22)25)23-26-19-5-3-4-6-20(19)30-23/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyMQMUHLRIXLZXHN-UHFFFAOYSA-N
MW546.28 g/mol
LogP7.12
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 17318560) has the molecular formula C23H18Br2N2O2S and a molecular weight of 546.28 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID17318560
Molecular FormulaC23H18Br2N2O2S
Molecular Weight546.28 g/mol
Exact Mass543.95
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2c(Br)cc(Br)cc2-c2nc3ccccc3s2)cc1C
InChIInChI=1S/C23H18Br2N2O2S/c1-13-7-8-16(9-14(13)2)29-12-21(28)27-22-17(10-15(24)11-18(22)25)23-26-19-5-3-4-6-20(19)30-23/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyMQMUHLRIXLZXHN-UHFFFAOYSA-N
XLogP7.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.28
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 17318563
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
CID 17110415
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide
CID 5007614
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 2101991
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]naphthalene-2-carboxamide
CID 17318496
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
CID 27569374
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide
CID 17318493
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
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]-2-(4-chlorophenoxy)acetamide
CID 5038970
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 4154481

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide (CID 17318560) is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2c(Br)cc(Br)cc2-c2nc3ccccc3s2)cc1C.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is MQMUHLRIXLZXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N2O2S/c1-13-7-8-16(9-14(13)2)29-12-21(28)27-22-17(10-15(24)11-18(22)25)23-26-19-5-3-4-6-20(19)30-23/h3-11H,12H2,1-2H3,(H,27,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide?
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 546.28 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 17318560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).