N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

C29H24BrClN2O2S — CID 66544701

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C29H24BrClN2O2S/c1-18-7-12-25-28(13-18)36-29(33-25)19-8-10-22(11-9-19)32-16-21-14-26(34-2)27(15-23(21)30)35-17-20-5-3-4-6-24(20)31/h3-15,32H,16-17H2,1-2H3
InChIKeyHLGDLSCTVHAUFG-UHFFFAOYSA-N
MW579.95 g/mol
LogP8.89
Rot. Bonds8

About N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 66544701) has the molecular formula C29H24BrClN2O2S and a molecular weight of 579.95 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID66544701
Molecular FormulaC29H24BrClN2O2S
Molecular Weight579.95 g/mol
Exact Mass578.04
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C29H24BrClN2O2S/c1-18-7-12-25-28(13-18)36-29(33-25)19-8-10-22(11-9-19)32-16-21-14-26(34-2)27(15-23(21)30)35-17-20-5-3-4-6-24(20)31/h3-15,32H,16-17H2,1-2H3
InChIKeyHLGDLSCTVHAUFG-UHFFFAOYSA-N
XLogP8.89
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.95
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 66540601
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 3673192
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 4007933
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539442
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone
CID 110827578

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (CID 66544701) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is COc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is HLGDLSCTVHAUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrClN2O2S/c1-18-7-12-25-28(13-18)36-29(33-25)19-8-10-22(11-9-19)32-16-21-14-26(34-2)27(15-23(21)30)35-17-20-5-3-4-6-24(20)31/h3-15,32H,16-17H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 579.95 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 66544701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).