N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate

C25H26N2O6S2 — CID 161178371

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate
SMILESCCS(=O)c1ccc(C(Oc2ccccc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1.O
InChIInChI=1S/C25H24N2O5S2.H2O/c1-4-34(29)18-12-10-16(11-13-18)23(32-17-8-6-5-7-9-17)24(28)27-25-26-19-14-20(30-2)21(31-3)15-22(19)33-25;/h5-15,23H,4H2,1-3H3,(H,26,27,28);1H2
InChIKeyRUGQUAKLUDNRDL-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.38
Rot. Bonds9

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate (PubChem CID 161178371) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate
PubChem CID161178371
Molecular FormulaC25H26N2O6S2
Molecular Weight514.63 g/mol
Exact Mass514.12
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate
SMILESCCS(=O)c1ccc(C(Oc2ccccc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1.O
InChIInChI=1S/C25H24N2O5S2.H2O/c1-4-34(29)18-12-10-16(11-13-18)23(32-17-8-6-5-7-9-17)24(28)27-25-26-19-14-20(30-2)21(31-3)15-22(19)33-25;/h5-15,23H,4H2,1-3H3,(H,26,27,28);1H2
InChIKeyRUGQUAKLUDNRDL-UHFFFAOYSA-N
XLogP4.38
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide
CID 155411713
2-(4-cyanophenoxy)-N-(6,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)acetamide
CID 122666692
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide
CID 145181372
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-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
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
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
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate (CID 161178371) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate is CCS(=O)c1ccc(C(Oc2ccccc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1.O.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate?
The InChIKey is RUGQUAKLUDNRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2.H2O/c1-4-34(29)18-12-10-16(11-13-18)23(32-17-8-6-5-7-9-17)24(28)27-25-26-19-14-20(30-2)21(31-3)15-22(19)33-25;/h5-15,23H,4H2,1-3H3,(H,26,27,28);1H2.
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate has a molecular weight of 514.63 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-phenoxyacetamide;hydrate is sourced from PubChem (CID 161178371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).