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

C27H28N2O7S2 — CID 122655231

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCOc1ccc(OC(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C27H28N2O7S2/c1-5-35-18-9-11-19(12-10-18)36-25(17-7-13-20(14-8-17)38(31,32)6-2)26(30)29-27-28-21-15-22(33-3)23(34-4)16-24(21)37-27/h7-16,25H,5-6H2,1-4H3,(H,28,29,30)
InChIKeyKMFBSKPIKAZRIU-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.26
Rot. Bonds11

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

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 122655231) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID122655231
Molecular FormulaC27H28N2O7S2
Molecular Weight556.66 g/mol
Exact Mass556.13
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCOc1ccc(OC(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C27H28N2O7S2/c1-5-35-18-9-11-19(12-10-18)36-25(17-7-13-20(14-8-17)38(31,32)6-2)26(30)29-27-28-21-15-22(33-3)23(34-4)16-24(21)37-27/h7-16,25H,5-6H2,1-4H3,(H,28,29,30)
InChIKeyKMFBSKPIKAZRIU-UHFFFAOYSA-N
XLogP5.26
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.26
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
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-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
CID 122655396
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
CID 134479225
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
CID 134472661
2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655503
3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
CID 122655237
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 134472635
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7295315
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134472663
2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 145181159

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide (CID 122655231) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide is CCOc1ccc(OC(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is KMFBSKPIKAZRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-5-35-18-9-11-19(12-10-18)36-25(17-7-13-20(14-8-17)38(31,32)6-2)26(30)29-27-28-21-15-22(33-3)23(34-4)16-24(21)37-27/h7-16,25H,5-6H2,1-4H3,(H,28,29,30).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 556.66 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122655231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).