2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide

C26H23N3O6S2 — CID 122655396

IUPAC2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1cccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c1
InChIInChI=1S/C26H23N3O6S2/c1-4-37(31,32)19-7-5-6-17(12-19)24(35-18-10-8-16(15-27)9-11-18)25(30)29-26-28-20-13-21(33-2)22(34-3)14-23(20)36-26/h5-14,24H,4H2,1-3H3,(H,28,29,30)
InChIKeyFDRPTHNBWWJZMI-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.74
Rot. Bonds9

About 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide

2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide (PubChem CID 122655396) has the molecular formula C26H23N3O6S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
PubChem CID122655396
Molecular FormulaC26H23N3O6S2
Molecular Weight537.62 g/mol
Exact Mass537.10
IUPAC Name2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1cccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c1
InChIInChI=1S/C26H23N3O6S2/c1-4-37(31,32)19-7-5-6-17(12-19)24(35-18-10-8-16(15-27)9-11-18)25(30)29-26-28-20-13-21(33-2)22(34-3)14-23(20)36-26/h5-14,24H,4H2,1-3H3,(H,28,29,30)
InChIKeyFDRPTHNBWWJZMI-UHFFFAOYSA-N
XLogP4.74
TPSA127.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 145181159
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
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-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide
CID 134479203
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide (CID 122655396) is 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1cccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide?
The InChIKey is FDRPTHNBWWJZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S2/c1-4-37(31,32)19-7-5-6-17(12-19)24(35-18-10-8-16(15-27)9-11-18)25(30)29-26-28-20-13-21(33-2)22(34-3)14-23(20)36-26/h5-14,24H,4H2,1-3H3,(H,28,29,30).
What are the key properties of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide?
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide has a molecular weight of 537.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122655396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).