N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide

C31H37N3O2S — CID 21022268

IUPACN-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1cc2s/c(=N\c3ccccc3)n(Cc3ccccc3)c2cc1OCCC(C)CC(C)(C)C
InChIInChI=1S/C31H37N3O2S/c1-22(20-31(3,4)5)16-17-36-28-19-27-29(18-26(28)32-23(2)35)37-30(33-25-14-10-7-11-15-25)34(27)21-24-12-8-6-9-13-24/h6-15,18-19,22H,16-17,20-21H2,1-5H3,(H,32,35)/b33-30-
InChIKeyMZQBPJJITFPNHU-MEIHLTSWSA-N
MW515.72 g/mol
LogP7.78
Rot. Bonds9

About N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide

N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 21022268) has the molecular formula C31H37N3O2S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide
PubChem CID21022268
Molecular FormulaC31H37N3O2S
Molecular Weight515.72 g/mol
Exact Mass515.26
IUPAC NameN-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1cc2s/c(=N\c3ccccc3)n(Cc3ccccc3)c2cc1OCCC(C)CC(C)(C)C
InChIInChI=1S/C31H37N3O2S/c1-22(20-31(3,4)5)16-17-36-28-19-27-29(18-26(28)32-23(2)35)37-30(33-25-14-10-7-11-15-25)34(27)21-24-12-8-6-9-13-24/h6-15,18-19,22H,16-17,20-21H2,1-5H3,(H,32,35)/b33-30-
InChIKeyMZQBPJJITFPNHU-MEIHLTSWSA-N
XLogP7.78
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide (CID 21022268) is N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide is CC(=O)Nc1cc2s/c(=N\c3ccccc3)n(Cc3ccccc3)c2cc1OCCC(C)CC(C)(C)C.
What is the InChIKey of N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is MZQBPJJITFPNHU-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H37N3O2S/c1-22(20-31(3,4)5)16-17-36-28-19-27-29(18-26(28)32-23(2)35)37-30(33-25-14-10-7-11-15-25)34(27)21-24-12-8-6-9-13-24/h6-15,18-19,22H,16-17,20-21H2,1-5H3,(H,32,35)/b33-30-.
What are the key properties of N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide?
N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 515.72 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 21022268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).