N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

C30H26N2O2S2 — CID 3639226

About N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide (PubChem CID 3639226) has the molecular formula C30H26N2O2S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
• PubChem CID: 3639226
• Molecular Formula: C30H26N2O2S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.14
• IUPAC Name: N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
• SMILES: CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4cccc5ccccc45)cc3s2)c1C
• InChI: InChI=1S/C30H26N2O2S2/c1-17-14-18(2)28(20(4)33)19(3)25(17)16-35-30-32-26-13-12-22(15-27(26)36-30)31-29(34)24-11-7-9-21-8-5-6-10-23(21)24/h5-15H,16H2,1-4H3,(H,31,34)
• InChIKey: IYEBMYHCQKAEBV-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?

The IUPAC name of N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide (CID 3639226) is N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?

The canonical SMILES for N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide is CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4cccc5ccccc45)cc3s2)c1C.

What is the InChIKey of N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?

The InChIKey is IYEBMYHCQKAEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2S2/c1-17-14-18(2)28(20(4)33)19(3)25(17)16-35-30-32-26-13-12-22(15-27(26)36-30)31-29(34)24-11-7-9-21-8-5-6-10-23(21)24/h5-15H,16H2,1-4H3,(H,31,34).

What are the key properties of N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?

N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 3639226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).