4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide

C19H20N2O2S — CID 11461948

IUPAC4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)13-6-4-12(5-7-13)18(23)20-14-8-9-16-15(10-14)21-17(11-22)24-16/h4-10,22H,11H2,1-3H3,(H,20,23)
InChIKeyQHYMGHKSWGRMLX-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.34
Rot. Bonds3

About 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide

4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (PubChem CID 11461948) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
PubChem CID11461948
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)13-6-4-12(5-7-13)18(23)20-14-8-9-16-15(10-14)21-17(11-22)24-16/h4-10,22H,11H2,1-3H3,(H,20,23)
InChIKeyQHYMGHKSWGRMLX-UHFFFAOYSA-N
XLogP4.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

SB-782443
CID 9951636
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
4-Bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 9950886
4-(Ethoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11163678
N-[2-(Aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 11209975
4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11210430
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11220874
4-(Tert-butoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11234067
4-tert-Butyl-N-(2-{[(methylsulfonyl)amino]methyl}-1,3-benzothiazol-5-yl)benzamide
CID 11247081
4-Bromo-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
CID 11417553
4-Tert-butyl-n-(2-methyl-benzothiazol-5-yl)-benzamide
CID 11472797
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
CID 11566168

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (CID 11461948) is 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is QHYMGHKSWGRMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-19(2,3)13-6-4-12(5-7-13)18(23)20-14-8-9-16-15(10-14)21-17(11-22)24-16/h4-10,22H,11H2,1-3H3,(H,20,23).
What are the key properties of 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 340.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 11461948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).