2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C32H30ClN3O3S — CID 66539352

IUPAC2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C32H30ClN3O3S/c1-4-38-28-17-22(16-26(33)31(28)39-19-30(37)35-25-10-5-20(2)6-11-25)18-34-24-12-8-23(9-13-24)32-36-27-14-7-21(3)15-29(27)40-32/h5-17,34H,4,18-19H2,1-3H3,(H,35,37)
InChIKeyJYTDDOXTQPOZKJ-UHFFFAOYSA-N
MW572.13 g/mol
LogP8.26
Rot. Bonds10

About 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66539352) has the molecular formula C32H30ClN3O3S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66539352
Molecular FormulaC32H30ClN3O3S
Molecular Weight572.13 g/mol
Exact Mass571.17
IUPAC Name2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C32H30ClN3O3S/c1-4-38-28-17-22(16-26(33)31(28)39-19-30(37)35-25-10-5-20(2)6-11-25)18-34-24-12-8-23(9-13-24)32-36-27-14-7-21(3)15-29(27)40-32/h5-17,34H,4,18-19H2,1-3H3,(H,35,37)
InChIKeyJYTDDOXTQPOZKJ-UHFFFAOYSA-N
XLogP8.26
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539442
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
CID 66539385
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
2-[2-chloro-6-ethoxy-4-[(4-sulfamoylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539433
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 66540601
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539379
2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539421

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66539352) is 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is JYTDDOXTQPOZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O3S/c1-4-38-28-17-22(16-26(33)31(28)39-19-30(37)35-25-10-5-20(2)6-11-25)18-34-24-12-8-23(9-13-24)32-36-27-14-7-21(3)15-29(27)40-32/h5-17,34H,4,18-19H2,1-3H3,(H,35,37).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 572.13 g/mol, XLogP of 8.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66539352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).