N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide

C19H20N2OS — CID 122182943

IUPACN-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2OS/c1-19(2,3)14-10-8-13(9-11-14)12-20-17(22)18-21-15-6-4-5-7-16(15)23-18/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyPWJQQWCLGBPXOG-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.52
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide

N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 122182943) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID122182943
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2OS/c1-19(2,3)14-10-8-13(9-11-14)12-20-17(22)18-21-15-6-4-5-7-16(15)23-18/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyPWJQQWCLGBPXOG-UHFFFAOYSA-N
XLogP4.52
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide (CID 122182943) is N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is PWJQQWCLGBPXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-19(2,3)14-10-8-13(9-11-14)12-20-17(22)18-21-15-6-4-5-7-16(15)23-18/h4-11H,12H2,1-3H3,(H,20,22).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 122182943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).