4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C19H20N2OS — CID 836391

IUPAC4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C19H20N2OS/c1-12-5-10-15-16(11-12)23-18(20-15)21-17(22)13-6-8-14(9-7-13)19(2,3)4/h5-11H,1-4H3,(H,20,21,22)
InChIKeyKCSPQEKSXIVWCI-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.15
Rot. Bonds2

About 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 836391) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID836391
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C19H20N2OS/c1-12-5-10-15-16(11-12)23-18(20-15)21-17(22)13-6-8-14(9-7-13)19(2,3)4/h5-11H,1-4H3,(H,20,21,22)
InChIKeyKCSPQEKSXIVWCI-UHFFFAOYSA-N
XLogP5.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 836391) is 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is KCSPQEKSXIVWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-12-5-10-15-16(11-12)23-18(20-15)21-17(22)13-6-8-14(9-7-13)19(2,3)4/h5-11H,1-4H3,(H,20,21,22).
What are the key properties of 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 324.45 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 836391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).