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

C21H24N2O5S2 — CID 155649899

IUPACN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
SMILESCCC(C(=O)Nc1nc2cc(CO)c(CO)cc2s1)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C21H24N2O5S2/c1-3-17(13-5-7-16(8-6-13)30(27,28)4-2)20(26)23-21-22-18-9-14(11-24)15(12-25)10-19(18)29-21/h5-10,17,24-25H,3-4,11-12H2,1-2H3,(H,22,23,26)
InChIKeyWREPHBJDOYIBOS-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.21
Rot. Bonds8

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

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide (PubChem CID 155649899) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide.

Molecular Properties

Compound NameN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
PubChem CID155649899
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC NameN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
SMILESCCC(C(=O)Nc1nc2cc(CO)c(CO)cc2s1)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C21H24N2O5S2/c1-3-17(13-5-7-16(8-6-13)30(27,28)4-2)20(26)23-21-22-18-9-14(11-24)15(12-25)10-19(18)29-21/h5-10,17,24-25H,3-4,11-12H2,1-2H3,(H,22,23,26)
InChIKeyWREPHBJDOYIBOS-UHFFFAOYSA-N
XLogP3.21
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-propoxyphenoxy)acetamide
CID 134472661
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134472663
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
CID 122655237
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655503
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 122666656
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide
CID 134472679
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7295315
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741

Frequently Asked Questions

What is the IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide?
The IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide (CID 155649899) is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide.
What is the SMILES notation for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide?
The canonical SMILES for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide is CCC(C(=O)Nc1nc2cc(CO)c(CO)cc2s1)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide?
The InChIKey is WREPHBJDOYIBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-3-17(13-5-7-16(8-6-13)30(27,28)4-2)20(26)23-21-22-18-9-14(11-24)15(12-25)10-19(18)29-21/h5-10,17,24-25H,3-4,11-12H2,1-2H3,(H,22,23,26).
What are the key properties of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide?
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide has a molecular weight of 448.57 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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)butanamide is sourced from PubChem (CID 155649899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).