N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C30H27N3O2S2 — CID 5035813

About N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 5035813) has the molecular formula C30H27N3O2S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 5035813
• Molecular Formula: C30H27N3O2S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.15
• IUPAC Name: N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1
• InChI: InChI=1S/C30H27N3O2S2/c1-3-19-9-7-10-20(4-2)29(19)33-28(35)18-36-30-32-25-14-13-22(16-27(25)37-30)31-17-24-23-11-6-5-8-21(23)12-15-26(24)34/h5-17,34H,3-4,18H2,1-2H3,(H,33,35)/b31-17+
• InChIKey: GKKNZYOHDUDLJL-KBVAKVRCSA-N
• XLogP: 7.76
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 5035813) is N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1.

What is the InChIKey of N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is GKKNZYOHDUDLJL-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H27N3O2S2/c1-3-19-9-7-10-20(4-2)29(19)33-28(35)18-36-30-32-25-14-13-22(16-27(25)37-30)31-17-24-23-11-6-5-8-21(23)12-15-26(24)34/h5-17,34H,3-4,18H2,1-2H3,(H,33,35)/b31-17+.

What are the key properties of N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 525.70 g/mol, XLogP of 7.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5035813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).