N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide

C28H30N2O7S2 — CID 134472661

IUPACN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
SMILESCCCOc1ccc(OC(C(=O)Nc2nc3cc(CO)c(CO)cc3s2)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C28H30N2O7S2/c1-3-13-36-21-7-9-22(10-8-21)37-26(18-5-11-23(12-6-18)39(34,35)4-2)27(33)30-28-29-24-14-19(16-31)20(17-32)15-25(24)38-28/h5-12,14-15,26,31-32H,3-4,13,16-17H2,1-2H3,(H,29,30,33)
InChIKeyIWFNDDIKVABEAE-UHFFFAOYSA-N
MW570.69 g/mol
LogP4.62
Rot. Bonds12

About N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide (PubChem CID 134472661) has the molecular formula C28H30N2O7S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
PubChem CID134472661
Molecular FormulaC28H30N2O7S2
Molecular Weight570.69 g/mol
Exact Mass570.15
IUPAC NameN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
SMILESCCCOc1ccc(OC(C(=O)Nc2nc3cc(CO)c(CO)cc3s2)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C28H30N2O7S2/c1-3-13-36-21-7-9-22(10-8-21)37-26(18-5-11-23(12-6-18)39(34,35)4-2)27(33)30-28-29-24-14-19(16-31)20(17-32)15-25(24)38-28/h5-12,14-15,26,31-32H,3-4,13,16-17H2,1-2H3,(H,29,30,33)
InChIKeyIWFNDDIKVABEAE-UHFFFAOYSA-N
XLogP4.62
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 134472635
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134472663
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
CID 155649899
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide
CID 134472679
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122655385
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
2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 122666680
N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 122666555
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
CID 122655396

Frequently Asked Questions

What is the IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide?
The IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide (CID 134472661) is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide.
What is the SMILES notation for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide?
The canonical SMILES for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide is CCCOc1ccc(OC(C(=O)Nc2nc3cc(CO)c(CO)cc3s2)c2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide?
The InChIKey is IWFNDDIKVABEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7S2/c1-3-13-36-21-7-9-22(10-8-21)37-26(18-5-11-23(12-6-18)39(34,35)4-2)27(33)30-28-29-24-14-19(16-31)20(17-32)15-25(24)38-28/h5-12,14-15,26,31-32H,3-4,13,16-17H2,1-2H3,(H,29,30,33).
What are the key properties of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide?
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide has a molecular weight of 570.69 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide is sourced from PubChem (CID 134472661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).