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

C20H22N2O2S — CID 11210430

IUPAC4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCC(O)c1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C20H22N2O2S/c1-12(23)19-22-16-11-15(9-10-17(16)25-19)21-18(24)13-5-7-14(8-6-13)20(2,3)4/h5-12,23H,1-4H3,(H,21,24)
InChIKeyDCEZTNIFOAGVAO-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.90
Rot. Bonds3

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

4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide (PubChem CID 11210430) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
PubChem CID11210430
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCC(O)c1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C20H22N2O2S/c1-12(23)19-22-16-11-15(9-10-17(16)25-19)21-18(24)13-5-7-14(8-6-13)20(2,3)4/h5-12,23H,1-4H3,(H,21,24)
InChIKeyDCEZTNIFOAGVAO-UHFFFAOYSA-N
XLogP4.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide (CID 11210430) is 4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide is CC(O)c1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1.
What is the InChIKey of 4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is DCEZTNIFOAGVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-12(23)19-22-16-11-15(9-10-17(16)25-19)21-18(24)13-5-7-14(8-6-13)20(2,3)4/h5-12,23H,1-4H3,(H,21,24).
What are the key properties of 4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide?
4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 354.48 g/mol, XLogP of 4.90, 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-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 11210430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).