2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide

C27H25N3O7S2 — CID 122655530

IUPAC2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
SMILESCOCCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1
InChIInChI=1S/C27H25N3O7S2/c1-34-12-13-39(32,33)20-10-6-18(7-11-20)25(37-19-8-4-17(16-28)5-9-19)26(31)30-27-29-21-14-22(35-2)23(36-3)15-24(21)38-27/h4-11,14-15,25H,12-13H2,1-3H3,(H,29,30,31)
InChIKeyPMRHRCAYQHBOQW-UHFFFAOYSA-N
MW567.65 g/mol
LogP4.36
Rot. Bonds11

About 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide

2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide (PubChem CID 122655530) has the molecular formula C27H25N3O7S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
PubChem CID122655530
Molecular FormulaC27H25N3O7S2
Molecular Weight567.65 g/mol
Exact Mass567.11
IUPAC Name2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
SMILESCOCCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1
InChIInChI=1S/C27H25N3O7S2/c1-34-12-13-39(32,33)20-10-6-18(7-11-20)25(37-19-8-4-17(16-28)5-9-19)26(31)30-27-29-21-14-22(35-2)23(36-3)15-24(21)38-27/h4-11,14-15,25H,12-13H2,1-3H3,(H,29,30,31)
InChIKeyPMRHRCAYQHBOQW-UHFFFAOYSA-N
XLogP4.36
TPSA136.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-butylsulfonylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122655542
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide
CID 145181372
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylamino)sulfanylphenyl]acetamide
CID 145181290
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
CID 122655396
2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 145181159
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide
CID 122655285
2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122666689
2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122655385
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
CID 134479225
4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
CID 122666701

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide (CID 122655530) is 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide is COCCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The InChIKey is PMRHRCAYQHBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S2/c1-34-12-13-39(32,33)20-10-6-18(7-11-20)25(37-19-8-4-17(16-28)5-9-19)26(31)30-27-29-21-14-22(35-2)23(36-3)15-24(21)38-27/h4-11,14-15,25H,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide has a molecular weight of 567.65 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 122655530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).