ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C24H28N2O3S — CID 43980021

About ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43980021) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43980021
• Molecular Formula: C24H28N2O3S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.18
• IUPAC Name: ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C24H28N2O3S/c1-7-29-21(27)14-26-19-12-15(2)16(3)13-20(19)30-23(26)25-22(28)17-8-10-18(11-9-17)24(4,5)6/h8-13H,7,14H2,1-6H3/b25-23-
• InChIKey: FKJQRCKIOFGWFJ-BZZOAKBMSA-N
• XLogP: 4.92
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43980021) is ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FKJQRCKIOFGWFJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-7-29-21(27)14-26-19-12-15(2)16(3)13-20(19)30-23(26)25-22(28)17-8-10-18(11-9-17)24(4,5)6/h8-13H,7,14H2,1-6H3/b25-23-.

What are the key properties of ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 424.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43980021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).