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

C29H26N2O6S2 — CID 134472635

IUPACN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
SMILESCCS(=O)(=O)c1ccc(C(Oc2ccc3ccccc3c2)C(=O)Nc2nc3cc(CO)c(CO)cc3s2)cc1
InChIInChI=1S/C29H26N2O6S2/c1-2-39(35,36)24-11-8-19(9-12-24)27(37-23-10-7-18-5-3-4-6-20(18)13-23)28(34)31-29-30-25-14-21(16-32)22(17-33)15-26(25)38-29/h3-15,27,32-33H,2,16-17H2,1H3,(H,30,31,34)
InChIKeyPVNZMUAJGNQYEG-UHFFFAOYSA-N
MW562.67 g/mol
LogP4.99
Rot. Bonds9

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

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide (PubChem CID 134472635) has the molecular formula C29H26N2O6S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide.

Molecular Properties

Compound NameN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
PubChem CID134472635
Molecular FormulaC29H26N2O6S2
Molecular Weight562.67 g/mol
Exact Mass562.12
IUPAC NameN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
SMILESCCS(=O)(=O)c1ccc(C(Oc2ccc3ccccc3c2)C(=O)Nc2nc3cc(CO)c(CO)cc3s2)cc1
InChIInChI=1S/C29H26N2O6S2/c1-2-39(35,36)24-11-8-19(9-12-24)27(37-23-10-7-18-5-3-4-6-20(18)13-23)28(34)31-29-30-25-14-21(16-32)22(17-33)15-26(25)38-29/h3-15,27,32-33H,2,16-17H2,1H3,(H,30,31,34)
InChIKeyPVNZMUAJGNQYEG-UHFFFAOYSA-N
XLogP4.99
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
CID 134472661
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134472663
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
CID 155649899
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-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
N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 122666555
2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 122666680
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
CID 134479225
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-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide (CID 134472635) is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide is CCS(=O)(=O)c1ccc(C(Oc2ccc3ccccc3c2)C(=O)Nc2nc3cc(CO)c(CO)cc3s2)cc1.
What is the InChIKey of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide?
The InChIKey is PVNZMUAJGNQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S2/c1-2-39(35,36)24-11-8-19(9-12-24)27(37-23-10-7-18-5-3-4-6-20(18)13-23)28(34)31-29-30-25-14-21(16-32)22(17-33)15-26(25)38-29/h3-15,27,32-33H,2,16-17H2,1H3,(H,30,31,34).
What are the key properties of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide?
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide has a molecular weight of 562.67 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 134472635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).