N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide

C24H22N2O2S — CID 59232878

IUPACN-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide
SMILESCC(C)(C(=O)Nc1nc2ccccc2s1)C(c1ccccc1)c1cccc(O)c1
InChIInChI=1S/C24H22N2O2S/c1-24(2,22(28)26-23-25-19-13-6-7-14-20(19)29-23)21(16-9-4-3-5-10-16)17-11-8-12-18(27)15-17/h3-15,21,27H,1-2H3,(H,25,26,28)
InChIKeyIJPAQFDKBHKMBY-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.80
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide

N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide (PubChem CID 59232878) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide
PubChem CID59232878
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide
SMILESCC(C)(C(=O)Nc1nc2ccccc2s1)C(c1ccccc1)c1cccc(O)c1
InChIInChI=1S/C24H22N2O2S/c1-24(2,22(28)26-23-25-19-13-6-7-14-20(19)29-23)21(16-9-4-3-5-10-16)17-11-8-12-18(27)15-17/h3-15,21,27H,1-2H3,(H,25,26,28)
InChIKeyIJPAQFDKBHKMBY-UHFFFAOYSA-N
XLogP5.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide (CID 59232878) is N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide is CC(C)(C(=O)Nc1nc2ccccc2s1)C(c1ccccc1)c1cccc(O)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide?
The InChIKey is IJPAQFDKBHKMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-24(2,22(28)26-23-25-19-13-6-7-14-20(19)29-23)21(16-9-4-3-5-10-16)17-11-8-12-18(27)15-17/h3-15,21,27H,1-2H3,(H,25,26,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide?
N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide has a molecular weight of 402.52 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide is sourced from PubChem (CID 59232878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).