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

C31H28ClN3O3S — CID 66539442

IUPAC2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C31H28ClN3O3S/c1-19-4-9-24(10-5-19)34-29(36)18-38-30-25(32)15-21(16-27(30)37-3)17-33-23-11-7-22(8-12-23)31-35-26-13-6-20(2)14-28(26)39-31/h4-16,33H,17-18H2,1-3H3,(H,34,36)
InChIKeyACATVRZYRHRPRG-UHFFFAOYSA-N
MW558.10 g/mol
LogP7.87
Rot. Bonds9

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

2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66539442) has the molecular formula C31H28ClN3O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66539442
Molecular FormulaC31H28ClN3O3S
Molecular Weight558.10 g/mol
Exact Mass557.15
IUPAC Name2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C31H28ClN3O3S/c1-19-4-9-24(10-5-19)34-29(36)18-38-30-25(32)15-21(16-27(30)37-3)17-33-23-11-7-22(8-12-23)31-35-26-13-6-20(2)14-28(26)39-31/h4-16,33H,17-18H2,1-3H3,(H,34,36)
InChIKeyACATVRZYRHRPRG-UHFFFAOYSA-N
XLogP7.87
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539352
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353424
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
2-[2-chloro-4-[(4-chloroanilino)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126257251
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539332
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone
CID 110827578
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
3,5-dichloro-2-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 17110430

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66539442) is 2-[2-chloro-6-methoxy-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-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is ACATVRZYRHRPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3S/c1-19-4-9-24(10-5-19)34-29(36)18-38-30-25(32)15-21(16-27(30)37-3)17-33-23-11-7-22(8-12-23)31-35-26-13-6-20(2)14-28(26)39-31/h4-16,33H,17-18H2,1-3H3,(H,34,36).
What are the key properties of 2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 558.10 g/mol, XLogP of 7.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66539442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).