N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide

C22H18N2OS — CID 591698

IUPACN-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
InChIKeyGYQWKTIZRYVFEM-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.46
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide

N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide (PubChem CID 591698) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
PubChem CID591698
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
InChIKeyGYQWKTIZRYVFEM-UHFFFAOYSA-N
XLogP5.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide (CID 591698) is N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide is O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide?
The InChIKey is GYQWKTIZRYVFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide?
N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide has a molecular weight of 358.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide is sourced from PubChem (CID 591698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).