N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide

C23H20N2O4S2 — CID 135760548

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C23H20N2O4S2/c1-2-31(28,29)17-10-7-15(8-11-17)13-22(27)24-16-9-12-20(26)18(14-16)23-25-19-5-3-4-6-21(19)30-23/h3-12,14,26H,2,13H2,1H3,(H,24,27)
InChIKeyDLUKQSORYDYMJB-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.64
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 135760548) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID135760548
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C23H20N2O4S2/c1-2-31(28,29)17-10-7-15(8-11-17)13-22(27)24-16-9-12-20(26)18(14-16)23-25-19-5-3-4-6-21(19)30-23/h3-12,14,26H,2,13H2,1H3,(H,24,27)
InChIKeyDLUKQSORYDYMJB-UHFFFAOYSA-N
XLogP4.64
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 135732206
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
CID 136637994
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
CID 135736724
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
CID 175425282

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 135760548) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is DLUKQSORYDYMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-2-31(28,29)17-10-7-15(8-11-17)13-22(27)24-16-9-12-20(26)18(14-16)23-25-19-5-3-4-6-21(19)30-23/h3-12,14,26H,2,13H2,1H3,(H,24,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 452.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 135760548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).