N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide

C22H15BrCl2N2O2S — CID 3266914

IUPACN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
InChIInChI=1S/C22H15BrCl2N2O2S/c1-11-7-12(23)8-14(20(11)29-2)21(28)26-18-9-13(15(24)10-16(18)25)22-27-17-5-3-4-6-19(17)30-22/h3-10H,1-2H3,(H,26,28)
InChIKeyUIZVSAAYCJXOBK-UHFFFAOYSA-N
MW522.25 g/mol
LogP7.60
Rot. Bonds4

About N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide (PubChem CID 3266914) has the molecular formula C22H15BrCl2N2O2S and a molecular weight of 522.25 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
PubChem CID3266914
Molecular FormulaC22H15BrCl2N2O2S
Molecular Weight522.25 g/mol
Exact Mass519.94
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
InChIInChI=1S/C22H15BrCl2N2O2S/c1-11-7-12(23)8-14(20(11)29-2)21(28)26-18-9-13(15(24)10-16(18)25)22-27-17-5-3-4-6-19(17)30-22/h3-10H,1-2H3,(H,26,28)
InChIKeyUIZVSAAYCJXOBK-UHFFFAOYSA-N
XLogP7.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.25
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide with MolForge

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Related Compounds

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 4311493
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4651005
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17116598
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 5202465
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 3528425
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]-4-butoxybenzamide
CID 4233678
5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17335796
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
CID 17098725
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide (CID 3266914) is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The InChIKey is UIZVSAAYCJXOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O2S/c1-11-7-12(23)8-14(20(11)29-2)21(28)26-18-9-13(15(24)10-16(18)25)22-27-17-5-3-4-6-19(17)30-22/h3-10H,1-2H3,(H,26,28).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide has a molecular weight of 522.25 g/mol, XLogP of 7.60, 4 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]-5-bromo-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3266914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).