N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

C31H29ClN2O2S — CID 66540601

IUPACN-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C31H29ClN2O2S/c1-4-35-28-16-24(26(32)17-29(28)36-19-22-8-5-20(2)6-9-22)18-33-25-12-10-23(11-13-25)31-34-27-14-7-21(3)15-30(27)37-31/h5-17,33H,4,18-19H2,1-3H3
InChIKeyZCWXUWFMVCAYEF-UHFFFAOYSA-N
MW529.11 g/mol
LogP8.82
Rot. Bonds9

About N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 66540601) has the molecular formula C31H29ClN2O2S and a molecular weight of 529.11 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID66540601
Molecular FormulaC31H29ClN2O2S
Molecular Weight529.11 g/mol
Exact Mass528.16
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C31H29ClN2O2S/c1-4-35-28-16-24(26(32)17-29(28)36-19-22-8-5-20(2)6-9-22)18-33-25-12-10-23(11-13-25)31-34-27-14-7-21(3)15-30(27)37-31/h5-17,33H,4,18-19H2,1-3H3
InChIKeyZCWXUWFMVCAYEF-UHFFFAOYSA-N
XLogP8.82
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.11
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 66544701
3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540699
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539352
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 4007933
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 3673192

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (CID 66540601) is N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is CCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(Cl)cc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is ZCWXUWFMVCAYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O2S/c1-4-35-28-16-24(26(32)17-29(28)36-19-22-8-5-20(2)6-9-22)18-33-25-12-10-23(11-13-25)31-34-27-14-7-21(3)15-30(27)37-31/h5-17,33H,4,18-19H2,1-3H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 529.11 g/mol, XLogP of 8.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 66540601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).