2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide

C26H23N3O5S2 — CID 122666692

IUPAC2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide
SMILESCCS(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3ccc(OC)c(OC)c3s2)cc1
InChIInChI=1S/C26H23N3O5S2/c1-4-36(31)19-11-7-17(8-12-19)22(34-18-9-5-16(15-27)6-10-18)25(30)29-26-28-20-13-14-21(32-2)23(33-3)24(20)35-26/h5-14,22H,4H2,1-3H3,(H,28,29,30)
InChIKeyLLFYKNVKBJXUGE-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.07
Rot. Bonds9

About 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide

2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide (PubChem CID 122666692) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide
PubChem CID122666692
Molecular FormulaC26H23N3O5S2
Molecular Weight521.62 g/mol
Exact Mass521.11
IUPAC Name2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide
SMILESCCS(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3ccc(OC)c(OC)c3s2)cc1
InChIInChI=1S/C26H23N3O5S2/c1-4-36(31)19-11-7-17(8-12-19)22(34-18-9-5-16(15-27)6-10-18)25(30)29-26-28-20-13-14-21(32-2)23(33-3)24(20)35-26/h5-14,22H,4H2,1-3H3,(H,28,29,30)
InChIKeyLLFYKNVKBJXUGE-UHFFFAOYSA-N
XLogP5.07
TPSA110.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate
CID 161178371
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-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 145181159
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-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-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122666689
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)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122655385
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-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide (CID 122666692) is 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide is CCS(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3ccc(OC)c(OC)c3s2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide?
The InChIKey is LLFYKNVKBJXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-4-36(31)19-11-7-17(8-12-19)22(34-18-9-5-16(15-27)6-10-18)25(30)29-26-28-20-13-14-21(32-2)23(33-3)24(20)35-26/h5-14,22H,4H2,1-3H3,(H,28,29,30).
What are the key properties of 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide?
2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide has a molecular weight of 521.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide is sourced from PubChem (CID 122666692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).