N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide

C17H16N2O3S — CID 112525772

IUPACN-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide
SMILESCC(Cc1ccc(O)c(O)c1)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C17H16N2O3S/c1-10(6-11-2-5-14(20)15(21)7-11)17(22)19-12-3-4-13-16(8-12)23-9-18-13/h2-5,7-10,20-21H,6H2,1H3,(H,19,22)
InChIKeyHSWPGHYOMFSGFI-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.52
Rot. Bonds4

About N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide

N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide (PubChem CID 112525772) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide
PubChem CID112525772
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide
SMILESCC(Cc1ccc(O)c(O)c1)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C17H16N2O3S/c1-10(6-11-2-5-14(20)15(21)7-11)17(22)19-12-3-4-13-16(8-12)23-9-18-13/h2-5,7-10,20-21H,6H2,1H3,(H,19,22)
InChIKeyHSWPGHYOMFSGFI-UHFFFAOYSA-N
XLogP3.52
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-2-methylpropanamide
CID 84578297
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-4-methylpentanamide
CID 103809416
3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide
CID 84578792
2-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxypropanamide
CID 135386759
3-amino-N-(1,3-benzothiazol-6-yl)-2-phenylpropanamide
CID 103809401
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
2-amino-N-(1,3-benzothiazol-6-yl)hexanamide
CID 103832730
2-(azetidin-3-yl)-N-(1,3-benzothiazol-6-yl)propanamide
CID 107805144
(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
CID 107806125

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide (CID 112525772) is N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide is CC(Cc1ccc(O)c(O)c1)C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide?
The InChIKey is HSWPGHYOMFSGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10(6-11-2-5-14(20)15(21)7-11)17(22)19-12-3-4-13-16(8-12)23-9-18-13/h2-5,7-10,20-21H,6H2,1H3,(H,19,22).
What are the key properties of N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide?
N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide has a molecular weight of 328.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 112525772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).